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OTAVA-ZINC01290924

 MMsINC code: MMs02560400
Type: Neutral
Formula: C20H16N2O2S2
SMILES:   s1cccc1C(=O)CN1C=Nc2scc(c2C1=O)-c1ccc(cc1C)C
InChI:   InChI=1/C20H16N2O2S2/c1-12-5-6-14(13(2)8-12)15-10-26-19-18(15)20(24)22(11-21-19)9-16(23)17-4-3-7-25-17/h3-8,10-11H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -7.22689  SlogP: 5.09194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120899  Sterimol/B1: 2.25071  Sterimol/B2: 3.9823  Sterimol/B3: 4.2887
  Sterimol/B4: 9.88624  Sterimol/L: 15.1528 
 
 Surface and Volume Properties
  Accessible surface: 608.481  Positive charged surface: 302.614  Negative charged surface: 305.867  Volume: 343.125
  Hydrophobic surface: 530.714  Hydrophilic surface: 77.767
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.