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CHEMBRIDGE-ZINC00318264

 MMsINC code: MMs00608113
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S1\C(=C\c2ccccc2C)\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C13H12N2O2S/c1-8-5-3-4-6-10(8)7-11-12(17)15-13(18-11)14-9(2)16/h3-7H,1-2H3,(H,14,15,16,17)/b11-7+

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Potential Energy
Epot(MMFF94)=57.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -4.05402  SlogP: 2.10142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309361  Sterimol/B1: 1.98555  Sterimol/B2: 2.36831  Sterimol/B3: 3.65352
  Sterimol/B4: 6.67654  Sterimol/L: 15.089 
 
 Surface and Volume Properties
  Accessible surface: 473.251  Positive charged surface: 257.659  Negative charged surface: 215.592  Volume: 238.25
  Hydrophobic surface: 319.658  Hydrophilic surface: 153.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.