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ASINEX-ZINC00174199

 MMsINC code: MMs00084315
Type: Neutral
Formula: C12H10N2O3S
SMILES:   S(CC(O)=O)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=14.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -3.77698  SlogP: 1.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00621294  Sterimol/B1: 2.37384  Sterimol/B2: 2.37627  Sterimol/B3: 2.8212
  Sterimol/B4: 8.38443  Sterimol/L: 13.7197 
 
 Surface and Volume Properties
  Accessible surface: 457.279  Positive charged surface: 227.61  Negative charged surface: 229.67  Volume: 228.375
  Hydrophobic surface: 236.781  Hydrophilic surface: 220.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00084316
ASINEX-ZINC00174199