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PUBCHEM-ZINC06025856

 MMsINC code: MMs03500835
Type: Neutral
Formula: C24H21ClN4O2S
SMILES:   Clc1ccc(cc1)Cn1nc(-c2ccccc2)c(c1)\C=N\NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H21ClN4O2S/c1-18-7-13-23(14-8-18)32(30,31)28-26-15-21-17-29(16-19-9-11-22(25)12-10-19)27-24(21)20-5-3-2-4-6-20/h2-15,17,28H,16H2,1H3/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.977 g/mol  logS: -7.21398  SlogP: 5.13902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138587  Sterimol/B1: 2.32941  Sterimol/B2: 3.32622  Sterimol/B3: 7.47413
  Sterimol/B4: 9.85518  Sterimol/L: 18.4441 
 
 Surface and Volume Properties
  Accessible surface: 772.432  Positive charged surface: 387.669  Negative charged surface: 384.764  Volume: 423.375
  Hydrophobic surface: 634.205  Hydrophilic surface: 138.227
 
 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.