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COMGENEX-ZINC04606835

 MMsINC code: MMs01151672
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(c1ccccc1)c1ccccc1)CC=C)C
InChI:   InChI=1/C23H23N3O2S/c1-3-14-26(15-20(27)25-23-24-17(2)16-29-23)22(28)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h3-13,16,21H,1,14-15H2,2H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=120.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.40637  SlogP: 4.23672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266227  Sterimol/B1: 4.59755  Sterimol/B2: 5.26884  Sterimol/B3: 6.12785
  Sterimol/B4: 7.23751  Sterimol/L: 16.7712 
 
 Surface and Volume Properties
  Accessible surface: 683.916  Positive charged surface: 392.123  Negative charged surface: 291.793  Volume: 390.5
  Hydrophobic surface: 564.19  Hydrophilic surface: 119.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.