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CHEMDIV-ZINC04765486

 MMsINC code: MMs00950756
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1cc(-n2cc(nc2S(=O)(=O)CC(=O)Nc2cccc(C)c2C)-c2ccccc2)ccc1
InChI:   InChI=1/C25H22ClN3O3S/c1-17-8-6-13-22(18(17)2)27-24(30)16-33(31,32)25-28-23(19-9-4-3-5-10-19)15-29(25)21-12-7-11-20(26)14-21/h3-15H,16H2,1-2H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -8.20969  SlogP: 5.22194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681693  Sterimol/B1: 2.9639  Sterimol/B2: 5.43542  Sterimol/B3: 5.74596
  Sterimol/B4: 9.01502  Sterimol/L: 19.964 
 
 Surface and Volume Properties
  Accessible surface: 753.196  Positive charged surface: 374.789  Negative charged surface: 378.408  Volume: 433.125
  Hydrophobic surface: 660.206  Hydrophilic surface: 92.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.