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OTAVA-ZINC05032626

 MMsINC code: MMs02588266
Type: Neutral
Formula: C16H13NO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)CC)\C(=S)NC1=O
InChI:   InChI=1/C16H13NO2S2/c1-2-10-3-5-11(6-4-10)13-8-7-12(19-13)9-14-15(20)17-16(18)21-14/h3-9H,2H2,1H3,(H,17,18,20)/b14-9+

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Potential Energy
Epot(MMFF94)=76.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -7.47983  SlogP: 4.63367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364265  Sterimol/B1: 2.31954  Sterimol/B2: 3.99944  Sterimol/B3: 4.52271
  Sterimol/B4: 5.95356  Sterimol/L: 16.3913 
 
 Surface and Volume Properties
  Accessible surface: 529.751  Positive charged surface: 263.323  Negative charged surface: 266.429  Volume: 283.125
  Hydrophobic surface: 329.326  Hydrophilic surface: 200.425
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.