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COMGENEX-ZINC04489898

 MMsINC code: MMs01141393
Type: Neutral
Formula: C17H19N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NC(CC)C
InChI:   InChI=1/C17H19N3O2S2/c1-4-11(3)18-16(21)12-8-23-14(19-12)9-24-17-20-15-10(2)6-5-7-13(15)22-17/h5-8,11H,4,9H2,1-3H3,(H,18,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -5.42309  SlogP: 4.67972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777751  Sterimol/B1: 2.53149  Sterimol/B2: 2.90794  Sterimol/B3: 5.82654
  Sterimol/B4: 7.96091  Sterimol/L: 17.9608 
 
 Surface and Volume Properties
  Accessible surface: 652.55  Positive charged surface: 372.401  Negative charged surface: 280.149  Volume: 334.625
  Hydrophobic surface: 486.748  Hydrophilic surface: 165.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.