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PUBCHEM-ZINC06635259

 MMsINC code: MMs03831717
Type: Neutral
Formula: C15H18ClNO2S
SMILES:   Clc1c2c(cccc2S(=O)(=O)NCCCCC)ccc1
InChI:   InChI=1/C15H18ClNO2S/c1-2-3-4-11-17-20(18,19)14-10-6-8-12-7-5-9-13(16)15(12)14/h5-10,17H,2-4,11H2,1H3

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Potential Energy
Epot(MMFF94)=91.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.833 g/mol  logS: -5.39445  SlogP: 3.9617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434211  Sterimol/B1: 2.50419  Sterimol/B2: 3.93678  Sterimol/B3: 4.1953
  Sterimol/B4: 5.66525  Sterimol/L: 17.1095 
 
 Surface and Volume Properties
  Accessible surface: 527.786  Positive charged surface: 300.072  Negative charged surface: 217.999  Volume: 279.125
  Hydrophobic surface: 440.427  Hydrophilic surface: 87.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.