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PUBCHEM-ZINC06030910

 MMsINC code: MMs03503422
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)=-32.5528 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: 0.19208  Sterimol/B1: 2.57107  Sterimol/B2: 3.31123  Sterimol/B3: 3.52248
  Sterimol/B4: 5.33743  Sterimol/L: 10.9323 
 
 Surface and Volume Properties
  Accessible surface: 362.392  Positive charged surface: 231.862  Negative charged surface: 130.529  Volume: 170.375
  Hydrophobic surface: 213.28  Hydrophilic surface: 149.112
 
 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


MMs03503423
PUBCHEM-ZINC06030910