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CHEMBRIDGE-ZINC01195854

 MMsINC code: MMs00685588
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S\1\C(=C\c2ccccc2OC)\C(=O)N/C/1=N/C(=O)C
InChI:   InChI=1/C13H12N2O3S/c1-8(16)14-13-15-12(17)11(19-13)7-9-5-3-4-6-10(9)18-2/h3-7H,1-2H3,(H,14,15,16,17)/b11-7-

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Potential Energy
Epot(MMFF94)=73.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -3.63048  SlogP: 1.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236249  Sterimol/B1: 2.53006  Sterimol/B2: 3.19945  Sterimol/B3: 3.71611
  Sterimol/B4: 6.58113  Sterimol/L: 14.9965 
 
 Surface and Volume Properties
  Accessible surface: 491.248  Positive charged surface: 305.641  Negative charged surface: 185.607  Volume: 244.25
  Hydrophobic surface: 337.341  Hydrophilic surface: 153.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.