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NCID-ZINC01731595

 MMsINC code: MMs02354418
Type: Neutral
Formula: C12H17ClO3S
SMILES:   ClCCCCCCc1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C12H17ClO3S/c13-10-4-2-1-3-5-11-6-8-12(9-7-11)17(14,15)16/h6-9H,1-5,10H2,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=17.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.784 g/mol  logS: -3.98269  SlogP: 2.70927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559323  Sterimol/B1: 2.41996  Sterimol/B2: 2.91012  Sterimol/B3: 3.88038
  Sterimol/B4: 4.81607  Sterimol/L: 18.3879 
 
 Surface and Volume Properties
  Accessible surface: 520.376  Positive charged surface: 277.017  Negative charged surface: 243.359  Volume: 248
  Hydrophobic surface: 327.022  Hydrophilic surface: 193.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02354419
NCID-ZINC01731595