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PUBCHEM-ZINC03135105

 MMsINC code: MMs02999708
Type: Neutral
Formula: C25H21ClN2O4S
SMILES:   Clc1ccccc1C(OCc1c(nn(C)c1S(=O)(=O)c1ccc(cc1)C)-c1ccccc1)=O
InChI:   InChI=1/C25H21ClN2O4S/c1-17-12-14-19(15-13-17)33(30,31)24-21(16-32-25(29)20-10-6-7-11-22(20)26)23(27-28(24)2)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.972 g/mol  logS: -7.74376  SlogP: 5.86432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148506  Sterimol/B1: 2.37839  Sterimol/B2: 5.04875  Sterimol/B3: 6.19719
  Sterimol/B4: 8.63992  Sterimol/L: 16.0819 
 
 Surface and Volume Properties
  Accessible surface: 692.322  Positive charged surface: 345.51  Negative charged surface: 346.811  Volume: 429.875
  Hydrophobic surface: 595.748  Hydrophilic surface: 96.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.