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CHEMSTAR-ZINC03190184

 MMsINC code: MMs01085359
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cccc1C=1NC(=O)NC(C)C=1C(OCC)=O
InChI:   InChI=1/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-5-4-6-18-8/h4-7H,3H2,1-2H3,(H2,13,14,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=11.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.97129  SlogP: 1.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115229  Sterimol/B1: 2.54632  Sterimol/B2: 2.75841  Sterimol/B3: 4.7609
  Sterimol/B4: 6.87441  Sterimol/L: 11.3446 
 
 Surface and Volume Properties
  Accessible surface: 461.37  Positive charged surface: 278.368  Negative charged surface: 183.002  Volume: 236.625
  Hydrophobic surface: 299.015  Hydrophilic surface: 162.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.