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PUBCHEM-ZINC02892141

 MMsINC code: MMs02955398
Type: Neutral
Formula: C12H10N2O3S
SMILES:   S=C1NC(=O)/C(/N1)=C/c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(18)13-9/h2-6H,1H3,(H2,13,14,15,18)/b9-6-

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Potential Energy
Epot(MMFF94)=54.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -4.09644  SlogP: 0.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147193  Sterimol/B1: 2.78404  Sterimol/B2: 2.94796  Sterimol/B3: 4.49306
  Sterimol/B4: 5.06437  Sterimol/L: 15.2979 
 
 Surface and Volume Properties
  Accessible surface: 476.251  Positive charged surface: 258.393  Negative charged surface: 217.857  Volume: 227.625
  Hydrophobic surface: 256.88  Hydrophilic surface: 219.371
 
 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.