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PUBCHEM-ZINC05665319

 MMsINC code: MMs03339883
Type: Neutral
Formula: C9H15NO2S
SMILES:   S1CCC(NC(=O)C(CC)C)C1=O
InChI:   InChI=1/C9H15NO2S/c1-3-6(2)8(11)10-7-4-5-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -2.41903  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629991  Sterimol/B1: 2.76312  Sterimol/B2: 3.15716  Sterimol/B3: 3.85267
  Sterimol/B4: 3.91669  Sterimol/L: 13.1098 
 
 Surface and Volume Properties
  Accessible surface: 410.89  Positive charged surface: 260.017  Negative charged surface: 150.873  Volume: 194.75
  Hydrophobic surface: 247.411  Hydrophilic surface: 163.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.