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CHEMDIV-ZINC04265290

 MMsINC code: MMs00932793
Type: Neutral
Formula: C9H15NO2S
SMILES:   S1CCC(NC(=O)C(C)(C)C)C1=O
InChI:   InChI=1/C9H15NO2S/c1-9(2,3)8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=31.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -2.10558  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137222  Sterimol/B1: 2.5205  Sterimol/B2: 3.60965  Sterimol/B3: 4.16309
  Sterimol/B4: 4.41658  Sterimol/L: 11.872 
 
 Surface and Volume Properties
  Accessible surface: 396.659  Positive charged surface: 244  Negative charged surface: 152.659  Volume: 192.875
  Hydrophobic surface: 234.349  Hydrophilic surface: 162.31
 
 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.