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PUBCHEM-ZINC02722300

 MMsINC code: MMs02912138
Type: Neutral
Formula: C25H21ClN2O5S
SMILES:   Clc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2cc3OCCOc3cc2)c2c1cccc2
InChI:   InChI=1/C25H21ClN2O5S/c26-20-7-3-1-5-17(20)14-28-15-24(19-6-2-4-8-21(19)28)34(30,31)16-25(29)27-18-9-10-22-23(13-18)33-12-11-32-22/h1-10,13,15H,11-12,14,16H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.971 g/mol  logS: -6.4577  SlogP: 4.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666811  Sterimol/B1: 2.45063  Sterimol/B2: 4.36655  Sterimol/B3: 6.56887
  Sterimol/B4: 7.43705  Sterimol/L: 20.5409 
 
 Surface and Volume Properties
  Accessible surface: 748.55  Positive charged surface: 414.53  Negative charged surface: 329.562  Volume: 432.25
  Hydrophobic surface: 613.212  Hydrophilic surface: 135.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.