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


ENAMINE-ZINC00942865

 MMsINC code: MMs01236218
Type: Neutral
Formula: C24H23N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)CC(C
)C)cc1
InChI:   InChI=1/C24H23N5O5S/c1-15(2)14-20(29-22(31)18-6-3-4-7-19(18)23(29)32)21(30)27-16-8-10-17(11-9-16)35(33,34)28-24-25-12-5-13-26-24/h3-13,15,20H,14H2,1-2H3,(H,27,30)(H,25,26,28)/t20-/m1/s1

Download   format file 
Drug Similarity  |  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)=51.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.544 g/mol  logS: -6.65702  SlogP: 2.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107155  Sterimol/B1: 2.40329  Sterimol/B2: 3.28107  Sterimol/B3: 6.96843
  Sterimol/B4: 8.97405  Sterimol/L: 17.8254 
 
 Surface and Volume Properties
  Accessible surface: 744.138  Positive charged surface: 433.184  Negative charged surface: 310.954  Volume: 435.375
  Hydrophobic surface: 511.07  Hydrophilic surface: 233.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.