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NCID-ZINC01731593

 MMsINC code: MMs02354414
Type: Neutral
Formula: C13H19ClO3S
SMILES:   ClCCCCCCCc1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C13H19ClO3S/c14-11-5-3-1-2-4-6-12-7-9-13(10-8-12)18(15,16)17/h7-10H,1-6,11H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=17.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.811 g/mol  logS: -4.49791  SlogP: 3.09937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478652  Sterimol/B1: 2.42012  Sterimol/B2: 2.95285  Sterimol/B3: 4.15085
  Sterimol/B4: 4.81662  Sterimol/L: 19.3519 
 
 Surface and Volume Properties
  Accessible surface: 551.222  Positive charged surface: 305.098  Negative charged surface: 246.124  Volume: 263.75
  Hydrophobic surface: 358.935  Hydrophilic surface: 192.287
 
 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


MMs02354415
NCID-ZINC01731593