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PUBCHEM-ZINC06521227

 MMsINC code: MMs03779634
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S1CC(=CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H12N2O3S/c1-6-3-12(10(15)11-9(6)14)8-2-7(4-13)5-16-8/h2-3,8,13H,4-5H2,1H3,(H,11,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.87038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -1.65833  SlogP: 0.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115612  Sterimol/B1: 2.83962  Sterimol/B2: 3.0402  Sterimol/B3: 4.44087
  Sterimol/B4: 4.60635  Sterimol/L: 12.6709 
 
 Surface and Volume Properties
  Accessible surface: 427.709  Positive charged surface: 273.581  Negative charged surface: 154.127  Volume: 208.25
  Hydrophobic surface: 212.124  Hydrophilic surface: 215.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.