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PUBCHEM-ZINC03620868

 MMsINC code: MMs03024210
Type: Neutral
Formula: C9H19NO3S2
SMILES:   S(S(O)(=O)=O)CCNCCCC1CCC1
InChI:   InChI=1/C9H19NO3S2/c11-15(12,13)14-8-7-10-6-2-5-9-3-1-4-9/h9-10H,1-8H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.24419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.387 g/mol  logS: -2.96965  SlogP: 1.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467228  Sterimol/B1: 2.8598  Sterimol/B2: 3.15849  Sterimol/B3: 3.5647
  Sterimol/B4: 3.85679  Sterimol/L: 16.4383 
 
 Surface and Volume Properties
  Accessible surface: 488.654  Positive charged surface: 191.134  Negative charged surface: 134.145  Volume: 229
  Hydrophobic surface: 310.686  Hydrophilic surface: 177.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.