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NCID-ZINC01668038

 MMsINC code: MMs02304147
Type: Neutral
Formula: C7H18NO3S+
SMILES:   S(OC)(=O)(=O)CCC[N+](C)(C)C
InChI:   InChI=1/C7H18NO3S/c1-8(2,3)6-5-7-12(9,10)11-4/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.291 g/mol  logS: 0.07445  SlogP: 0.0589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119734  Sterimol/B1: 1.969  Sterimol/B2: 3.34942  Sterimol/B3: 4.33257
  Sterimol/B4: 4.6102  Sterimol/L: 12.7127 
 
 Surface and Volume Properties
  Accessible surface: 396.874  Positive charged surface: 316.833  Negative charged surface: 80.0415  Volume: 186.375
  Hydrophobic surface: 260.55  Hydrophilic surface: 136.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.