logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC03841025

 MMsINC code: MMs00027848
Type: Neutral
Formula: C27H35N3O3S
SMILES:   s1c2c(nc1NCc1ccccc1)C(CC(=O)N(CC#C)C)C1(C(C2)C(CO)(C)C(O)CC1
)C
InChI:   InChI=1/C27H35N3O3S/c1-5-13-30(4)23(33)14-19-24-20(34-25(29-24)28-16-18-9-7-6-8-10-18)15-21-26(19,2)12-11-22(32)27(21,3)17-31/h1,6-10,19,21-22,31-32H,11-17H2,2-4H3,(H,28,29)/t19-,21+,22-,26+,27+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=190.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.661 g/mol  logS: -4.78034  SlogP: 3.91878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706471  Sterimol/B1: 2.54556  Sterimol/B2: 4.89888  Sterimol/B3: 5.43834
  Sterimol/B4: 6.48477  Sterimol/L: 19.4003 
 
 Surface and Volume Properties
  Accessible surface: 735.569  Positive charged surface: 493.863  Negative charged surface: 241.706  Volume: 464.375
  Hydrophobic surface: 567.866  Hydrophilic surface: 167.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.