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CHEMBRIDGE-ZINC05023549

 MMsINC code: MMs00828309
Type: Neutral
Formula: C17H14N2O2S
SMILES:   S1\C(=C\c2ccccc2OCc2ccccc2)\C(=O)NC1=N
InChI:   InChI=1/C17H14N2O2S/c18-17-19-16(20)15(22-17)10-13-8-4-5-9-14(13)21-11-12-6-2-1-3-7-12/h1-10H,11H2,(H2,18,19,20)/b15-10+

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Potential Energy
Epot(MMFF94)=64.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -5.1097  SlogP: 3.67067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753068  Sterimol/B1: 3.49621  Sterimol/B2: 3.62556  Sterimol/B3: 3.84283
  Sterimol/B4: 8.09243  Sterimol/L: 14.8062 
 
 Surface and Volume Properties
  Accessible surface: 554.919  Positive charged surface: 301.968  Negative charged surface: 252.951  Volume: 287.25
  Hydrophobic surface: 374.752  Hydrophilic surface: 180.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.