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PUBCHEM-ZINC04592911

 MMsINC code: MMs03139166
Type: Neutral
Formula: C12H10N2O3S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C12H10N2O3S/c1-7(15)13-12-14-11(17)10(18-12)6-8-2-4-9(16)5-3-8/h2-6,16H,1H3,(H,13,14,15,17)/b10-6-

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Potential Energy
Epot(MMFF94)=66.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -3.21815  SlogP: 1.4986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118863  Sterimol/B1: 2.48446  Sterimol/B2: 2.60524  Sterimol/B3: 3.07311
  Sterimol/B4: 6.06863  Sterimol/L: 15.4828 
 
 Surface and Volume Properties
  Accessible surface: 470.253  Positive charged surface: 253.969  Negative charged surface: 216.283  Volume: 226.125
  Hydrophobic surface: 262.999  Hydrophilic surface: 207.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.