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PUBCHEM-ZINC02172917

 MMsINC code: MMs02880879
Type: Neutral
Formula: C23H22Cl2O3S
SMILES:   Clc1cc(Cl)cc(CS(=O)(=O)c2c(cc(cc2C)C)Cc2cc(ccc2)C)c1O
InChI:   InChI=1/C23H22Cl2O3S/c1-14-5-4-6-17(8-14)10-18-9-15(2)7-16(3)23(18)29(27,28)13-19-11-20(24)12-21(25)22(19)26/h4-9,11-12,26H,10,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.398 g/mol  logS: -7.31134  SlogP: 6.45533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761899  Sterimol/B1: 2.30346  Sterimol/B2: 4.76237  Sterimol/B3: 5.82207
  Sterimol/B4: 7.92895  Sterimol/L: 17.9338 
 
 Surface and Volume Properties
  Accessible surface: 681.086  Positive charged surface: 323.829  Negative charged surface: 357.257  Volume: 403.5
  Hydrophobic surface: 622.982  Hydrophilic surface: 58.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.