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PUBCHEM-ZINC06030881

 MMsINC code: MMs03503391
Type: Neutral
Formula: C7H15NO3S
SMILES:   S(O)(=O)(=O)NC1CC(CCC1)C
InChI:   InChI=1/C7H15NO3S/c1-6-3-2-4-7(5-6)8-12(9,10)11/h6-8H,2-5H2,1H3,(H,9,10,11)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-35.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.267 g/mol  logS: -1.29474  SlogP: 0.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146506  Sterimol/B1: 2.50125  Sterimol/B2: 2.88185  Sterimol/B3: 3.07133
  Sterimol/B4: 5.82828  Sterimol/L: 11.3634 
 
 Surface and Volume Properties
  Accessible surface: 372.987  Positive charged surface: 243.602  Negative charged surface: 129.385  Volume: 170.25
  Hydrophobic surface: 211.45  Hydrophilic surface: 161.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03503392
PUBCHEM-ZINC06030881