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PUBCHEM-ZINC05697001

 MMsINC code: MMs03351833
Type: Neutral
Formula: C18H22ClNO2S
SMILES:   Clc1ccccc1CNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C18H22ClNO2S/c1-11-12(2)14(4)18(15(5)13(11)3)23(21,22)20-10-16-8-6-7-9-17(16)19/h6-9,20H,10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.898 g/mol  logS: -5.46775  SlogP: 4.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165096  Sterimol/B1: 3.21498  Sterimol/B2: 4.48572  Sterimol/B3: 5.13283
  Sterimol/B4: 6.04169  Sterimol/L: 15.1693 
 
 Surface and Volume Properties
  Accessible surface: 562.844  Positive charged surface: 293.003  Negative charged surface: 269.841  Volume: 328.375
  Hydrophobic surface: 504.73  Hydrophilic surface: 58.114
 
 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.