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PUBCHEM-ZINC03074466

 MMsINC code: MMs02989755
Type: Neutral
Formula: C23H18ClNO6S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3)c3c(cccc3)c2O)c
c1
InChI:   InChI=1/C23H18ClNO6S2/c1-31-16-8-12-18(13-9-16)33(29,30)25-21-14-22(23(26)20-5-3-2-4-19(20)21)32(27,28)17-10-6-15(24)7-11-17/h2-14,25-26H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.983 g/mol  logS: -7.31187  SlogP: 4.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212929  Sterimol/B1: 2.23703  Sterimol/B2: 2.35125  Sterimol/B3: 7.87879
  Sterimol/B4: 9.54953  Sterimol/L: 17.8528 
 
 Surface and Volume Properties
  Accessible surface: 697.755  Positive charged surface: 321.008  Negative charged surface: 367.71  Volume: 414
  Hydrophobic surface: 544.653  Hydrophilic surface: 153.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.