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OTAVA-ZINC01935698

 MMsINC code: MMs02569948
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OCC(C)C)=O)-c1ccccc1
InChI:   InChI=1/C18H18N2O2S2/c1-12(2)8-22-15(21)10-24-18-16-14(13-6-4-3-5-7-13)9-23-17(16)19-11-20-18/h3-7,9,11-12H,8,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.45063  SlogP: 4.6496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03977  Sterimol/B1: 2.333  Sterimol/B2: 4.25987  Sterimol/B3: 5.52208
  Sterimol/B4: 6.98556  Sterimol/L: 17.1035 
 
 Surface and Volume Properties
  Accessible surface: 606.582  Positive charged surface: 376.51  Negative charged surface: 224.664  Volume: 330.25
  Hydrophobic surface: 458.295  Hydrophilic surface: 148.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.