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OTAVA-ZINC01286773

 MMsINC code: MMs02560087
Type: Neutral
Formula: C16H14N2O2S
SMILES:   S\1\C(=C\c2occc2)\C(=O)N/C/1=N/c1ccc(cc1C)C
InChI:   InChI=1/C16H14N2O2S/c1-10-5-6-13(11(2)8-10)17-16-18-15(19)14(21-16)9-12-4-3-7-20-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-

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Potential Energy
Epot(MMFF94)=37.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -5.39525  SlogP: 3.78804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654457  Sterimol/B1: 2.35052  Sterimol/B2: 3.19277  Sterimol/B3: 3.97867
  Sterimol/B4: 8.06892  Sterimol/L: 14.501 
 
 Surface and Volume Properties
  Accessible surface: 542.866  Positive charged surface: 299.912  Negative charged surface: 242.955  Volume: 278.25
  Hydrophobic surface: 435.107  Hydrophilic surface: 107.759
 
 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.