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MAYBRIDGE-ZINC00165083

 MMsINC code: MMs02144898
Type: Neutral
Formula: C12H17NO2S2
SMILES:   S1CCN(CC1)CCS(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2

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Potential Energy
Epot(MMFF94)=51.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.405 g/mol  logS: -2.56418  SlogP: 1.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961479  Sterimol/B1: 3.08331  Sterimol/B2: 3.80829  Sterimol/B3: 4.76288
  Sterimol/B4: 5.14437  Sterimol/L: 14.6725 
 
 Surface and Volume Properties
  Accessible surface: 484.37  Positive charged surface: 296.786  Negative charged surface: 187.584  Volume: 247.625
  Hydrophobic surface: 384.63  Hydrophilic surface: 99.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02144899
MAYBRIDGE-ZINC00165083