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OTAVA-ZINC01935768

 MMsINC code: MMs02569999
Type: Neutral
Formula: C20H22N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCCCC)=O)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O2S2/c1-4-5-10-24-20(23)14(3)26-19-17-16(11-25-18(17)21-12-22-19)15-8-6-13(2)7-9-15/h6-9,11-12,14H,4-5,10H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -8.56521  SlogP: 5.49062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439071  Sterimol/B1: 2.77783  Sterimol/B2: 4.29823  Sterimol/B3: 6.58813
  Sterimol/B4: 6.97661  Sterimol/L: 18.1073 
 
 Surface and Volume Properties
  Accessible surface: 660.257  Positive charged surface: 416.005  Negative charged surface: 239.572  Volume: 366.625
  Hydrophobic surface: 526.479  Hydrophilic surface: 133.778
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.