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ASINEX-ZINC04141209

MMsINC code: MMs00310233

Type: Neutral
Formula: C10H17NO2S
SMILES:   S1CCC(NC(=O)C(CC)(C)C)C1=O
InChI:   InChI=1/C10H17NO2S/c1-4-10(2,3)9(13)11-7-5-6-14-8(7)12/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=39.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -2.6208  SlogP: 1.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109007  Sterimol/B1: 3.04973  Sterimol/B2: 3.74113  Sterimol/B3: 3.86815
  Sterimol/B4: 4.07111  Sterimol/L: 13.0694 
 
 Surface and Volume Properties
  Accessible surface: 418.243  Positive charged surface: 258.685  Negative charged surface: 159.558  Volume: 211.5
  Hydrophobic surface: 253.045  Hydrophilic surface: 165.198
 
 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.