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PUBCHEM-ZINC05380173

 MMsINC code: MMs03252410
Type: Ionized
Formula: C8H16NO3S-
SMILES:   S(=O)(=O)([O-])C(N1CCCCC1)(C)C
InChI:   InChI=1/C8H17NO3S/c1-8(2,13(10,11)12)9-6-4-3-5-7-9/h3-7H2,1-2H3,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.286 g/mol  logS: -1.04503  SlogP: 0.7536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228657  Sterimol/B1: 2.20336  Sterimol/B2: 3.14237  Sterimol/B3: 4.73577
  Sterimol/B4: 4.95136  Sterimol/L: 11.1093 
 
 Surface and Volume Properties
  Accessible surface: 373.099  Positive charged surface: 235.852  Negative charged surface: 137.247  Volume: 189.375
  Hydrophobic surface: 252.75  Hydrophilic surface: 120.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03252409
PUBCHEM-ZINC05380173