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PUBCHEM-ZINC02024458

 MMsINC code: MMs02857605
Type: Neutral
Formula: C12H10N2O3S
SMILES:   S(C=1NC(=O)N(C)C(=O)C=1C=O)c1ccccc1
InChI:   InChI=1/C12H10N2O3S/c1-14-11(16)9(7-15)10(13-12(14)17)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=20.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -3.5197  SlogP: 1.3708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975334  Sterimol/B1: 2.67567  Sterimol/B2: 2.92789  Sterimol/B3: 3.63175
  Sterimol/B4: 6.22313  Sterimol/L: 13.3029 
 
 Surface and Volume Properties
  Accessible surface: 441.637  Positive charged surface: 252.748  Negative charged surface: 188.889  Volume: 226.5
  Hydrophobic surface: 261.473  Hydrophilic surface: 180.164
 
 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.