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NCID-ZINC01596320

 MMsINC code: MMs02250384
Type: Neutral
Formula: C17H19ClO3S
SMILES:   Clc1cc(ccc1OS(=O)(=O)c1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C17H19ClO3S/c1-12-5-8-14(9-6-12)22(19,20)21-16-10-7-13(11-15(16)18)17(2,3)4/h5-11H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.855 g/mol  logS: -6.71  SlogP: 4.71362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807089  Sterimol/B1: 2.33171  Sterimol/B2: 3.36122  Sterimol/B3: 3.94407
  Sterimol/B4: 8.0021  Sterimol/L: 14.2858 
 
 Surface and Volume Properties
  Accessible surface: 535.969  Positive charged surface: 287.105  Negative charged surface: 248.863  Volume: 306.25
  Hydrophobic surface: 415.051  Hydrophilic surface: 120.918
 
 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: no related molecules available.