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


COMGENEX-ZINC04716772

 MMsINC code: MMs01154514
Type: Neutral
Formula: C24H33N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CCCC)C(=O)NC(C)(C)C)c1ccccc1
InChI:   InChI=1/C24H33N3O2S/c1-5-6-14-26(23(29)25-24(2,3)4)17-21(28)27-15-12-20-19(13-16-30-20)22(27)18-10-8-7-9-11-18/h7-11,13,16,22H,5-6,12,14-15,17H2,1-4H3,(H,25,29)/t22-/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)=97.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -5.11709  SlogP: 4.92787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21573  Sterimol/B1: 2.09884  Sterimol/B2: 4.40335  Sterimol/B3: 6.07585
  Sterimol/B4: 10.098  Sterimol/L: 16.7431 
 
 Surface and Volume Properties
  Accessible surface: 722.241  Positive charged surface: 479.591  Negative charged surface: 242.65  Volume: 432
  Hydrophobic surface: 627.129  Hydrophilic surface: 95.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.