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OTAVA-ZINC02700388

 MMsINC code: MMs02579995
Type: Neutral
Formula: C19H17NO2S2
SMILES:   S1\C(=C(/C)\c2ccc(O)cc2)\C(=O)N(c2cc(C)c(cc2)C)C1=S
InChI:   InChI=1/C19H17NO2S2/c1-11-4-7-15(10-12(11)2)20-18(22)17(24-19(20)23)13(3)14-5-8-16(21)9-6-14/h4-10,21H,1-3H3/b17-13-

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Potential Energy
Epot(MMFF94)=105.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -6.66465  SlogP: 4.80494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653485  Sterimol/B1: 3.06344  Sterimol/B2: 4.42513  Sterimol/B3: 4.6548
  Sterimol/B4: 5.11574  Sterimol/L: 18.0484 
 
 Surface and Volume Properties
  Accessible surface: 598.025  Positive charged surface: 317.024  Negative charged surface: 281.001  Volume: 329.5
  Hydrophobic surface: 427.701  Hydrophilic surface: 170.324
 
 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.