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ASINEX-ZINC04141212

 MMsINC code: MMs00310235
Type: Neutral
Formula: C9H15NO2S
SMILES:   S1CCC(NC(=O)CC(C)C)C1=O
InChI:   InChI=1/C9H15NO2S/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -2.73248  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092297  Sterimol/B1: 1.97661  Sterimol/B2: 3.04403  Sterimol/B3: 3.93413
  Sterimol/B4: 4.7482  Sterimol/L: 13.2176 
 
 Surface and Volume Properties
  Accessible surface: 412.095  Positive charged surface: 267.195  Negative charged surface: 144.9  Volume: 192.375
  Hydrophobic surface: 249.363  Hydrophilic surface: 162.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.