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OTAVA-ZINC01935722

 MMsINC code: MMs02569970
Type: Neutral
Formula: C17H16N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCC)=O)C)-c1ccccc1
InChI:   InChI=1/C17H16N2O2S2/c1-3-21-17(20)11(2)23-16-14-13(12-7-5-4-6-8-12)9-22-15(14)18-10-19-16/h4-11H,3H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -7.3743  SlogP: 4.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657276  Sterimol/B1: 2.71717  Sterimol/B2: 4.24417  Sterimol/B3: 5.75921
  Sterimol/B4: 6.72004  Sterimol/L: 15.5702 
 
 Surface and Volume Properties
  Accessible surface: 570.742  Positive charged surface: 341.369  Negative charged surface: 224.694  Volume: 310.875
  Hydrophobic surface: 434.272  Hydrophilic surface: 136.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.