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OTAVA-ZINC05372414

 MMsINC code: MMs02593329
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C/c1cc(OC)ccc1
InChI:   InChI=1/C13H12N2O2S/c1-17-10-4-2-3-9(7-10)8-11-12(16)15-6-5-14-13(15)18-11/h2-4,7-8H,5-6H2,1H3/b11-8-

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Potential Energy
Epot(MMFF94)=78.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.27866  SlogP: 1.9811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184169  Sterimol/B1: 2.48337  Sterimol/B2: 2.55992  Sterimol/B3: 2.83385
  Sterimol/B4: 6.97139  Sterimol/L: 13.7695 
 
 Surface and Volume Properties
  Accessible surface: 465.594  Positive charged surface: 306.498  Negative charged surface: 159.096  Volume: 234.625
  Hydrophobic surface: 349.047  Hydrophilic surface: 116.547
 
 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.