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ASINEX-ZINC04647177

 MMsINC code: MMs00357555
Type: Neutral
Formula: C10H15NO2S
SMILES:   S1CC(NC1C1CCC=CC1)C(O)=O
InChI:   InChI=1/C10H15NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-2,7-9,11H,3-6H2,(H,12,13)/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=33.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -1.38482  SlogP: 1.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113274  Sterimol/B1: 2.87923  Sterimol/B2: 3.35031  Sterimol/B3: 3.99889
  Sterimol/B4: 4.85198  Sterimol/L: 13.2234 
 
 Surface and Volume Properties
  Accessible surface: 401.109  Positive charged surface: 276.235  Negative charged surface: 124.874  Volume: 198.75
  Hydrophobic surface: 237.442  Hydrophilic surface: 163.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00357556
ASINEX-ZINC04647177