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PUBCHEM-ZINC06521104

 MMsINC code: MMs03779502
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S1CC(CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H14N2O3S/c1-6-3-12(10(15)11-9(6)14)8-2-7(4-13)5-16-8/h3,7-8,13H,2,4-5H2,1H3,(H,11,14,15)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=14.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -1.42102  SlogP: 0.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871186  Sterimol/B1: 3.06223  Sterimol/B2: 3.30904  Sterimol/B3: 4.47375
  Sterimol/B4: 4.60144  Sterimol/L: 13.4178 
 
 Surface and Volume Properties
  Accessible surface: 423.865  Positive charged surface: 278.605  Negative charged surface: 145.26  Volume: 213.75
  Hydrophobic surface: 241.922  Hydrophilic surface: 181.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.