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OTAVA-ZINC05032634

 MMsINC code: MMs02588270
Type: Neutral
Formula: C17H15NO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(C)C)\C(=S)NC1=O
InChI:   InChI=1/C17H15NO2S2/c1-10(2)11-3-5-12(6-4-11)14-8-7-13(20-14)9-15-16(21)18-17(19)22-15/h3-10H,1-2H3,(H,18,19,21)/b15-9+

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Potential Energy
Epot(MMFF94)=82.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -7.99505  SlogP: 5.1947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440614  Sterimol/B1: 2.48528  Sterimol/B2: 4.67548  Sterimol/B3: 4.73052
  Sterimol/B4: 5.20106  Sterimol/L: 16.5524 
 
 Surface and Volume Properties
  Accessible surface: 554.975  Positive charged surface: 285.933  Negative charged surface: 269.042  Volume: 299.25
  Hydrophobic surface: 337.952  Hydrophilic surface: 217.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.