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PUBCHEM-ZINC02379178

 MMsINC code: MMs02885815
Type: Neutral
Formula: C7H18NO2S2+
SMILES:   S(SCCC[N+](C)(C)C)(=O)(=O)C
InChI:   InChI=1/C7H18NO2S2/c1-8(2,3)6-5-7-11-12(4,9)10/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.358 g/mol  logS: -0.77479  SlogP: 0.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154717  Sterimol/B1: 2.59105  Sterimol/B2: 3.53143  Sterimol/B3: 4.05295
  Sterimol/B4: 4.63029  Sterimol/L: 12.1094 
 
 Surface and Volume Properties
  Accessible surface: 408.785  Positive charged surface: 292.286  Negative charged surface: 116.499  Volume: 200.125
  Hydrophobic surface: 255.308  Hydrophilic surface: 153.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.