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NCID-ZINC01563585

 MMsINC code: MMs02225360
Type: Neutral
Formula: C8H15NO2S
SMILES:   S(CCC(NC(=O)C)C(=O)C)C
InChI:   InChI=1/C8H15NO2S/c1-6(10)8(4-5-12-3)9-7(2)11/h8H,4-5H2,1-3H3,(H,9,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: -1.30283  SlogP: 0.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974059  Sterimol/B1: 2.1091  Sterimol/B2: 2.93945  Sterimol/B3: 3.35187
  Sterimol/B4: 7.84431  Sterimol/L: 11.4585 
 
 Surface and Volume Properties
  Accessible surface: 418.187  Positive charged surface: 245.434  Negative charged surface: 172.752  Volume: 189.5
  Hydrophobic surface: 302.397  Hydrophilic surface: 115.79
 
 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.