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COMGENEX-ZINC04590813

 MMsINC code: MMs01150573
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)\C=C\c1ccccc1)C1CCCCC1
InChI:   InChI=1/C20H23N3O2S/c24-18(22-20-21-13-14-26-20)15-23(17-9-5-2-6-10-17)19(25)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17H,2,5-6,9-10,15H2,(H,21,22,24)/b12-11+

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Potential Energy
Epot(MMFF94)=83.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -4.86978  SlogP: 3.9563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103014  Sterimol/B1: 3.4079  Sterimol/B2: 3.66195  Sterimol/B3: 3.79073
  Sterimol/B4: 10.5414  Sterimol/L: 16.199 
 
 Surface and Volume Properties
  Accessible surface: 649.243  Positive charged surface: 407.815  Negative charged surface: 241.428  Volume: 357.5
  Hydrophobic surface: 568.855  Hydrophilic surface: 80.388
 
 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.