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PUBCHEM-ZINC06793149

 MMsINC code: MMs03861419
Type: Neutral
Formula: C11H25NO2S2
SMILES:   S(=S)(OC)(=O)CCCCCCCCCCN
InChI:   InChI=1/C11H25NO2S2/c1-14-16(13,15)11-9-7-5-3-2-4-6-8-10-12/h2-12H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.458 g/mol  logS: -3.76887  SlogP: 2.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019713  Sterimol/B1: 2.84897  Sterimol/B2: 2.91735  Sterimol/B3: 3.5888
  Sterimol/B4: 3.86129  Sterimol/L: 20.8229 
 
 Surface and Volume Properties
  Accessible surface: 550.684  Positive charged surface: 417.159  Negative charged surface: 133.525  Volume: 270.375
  Hydrophobic surface: 393.183  Hydrophilic surface: 157.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03861420
PUBCHEM-ZINC06793149