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PUBCHEM-ZINC00745335

MMsINC code: MMs02736259

Type: Neutral
Formula: C25H23ClN4O3S
SMILES:   Clc1ccc(-n2nc(cc2NC(=O)CN(S(=O)(=O)c2ccccc2)CC)-c2ccccc2)cc1
InChI:   InChI=1/C25H23ClN4O3S/c1-2-29(34(32,33)22-11-7-4-8-12-22)18-25(31)27-24-17-23(19-9-5-3-6-10-19)28-30(24)21-15-13-20(26)14-16-21/h3-17H,2,18H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.003 g/mol  logS: -7.21672  SlogP: 4.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066738  Sterimol/B1: 2.42362  Sterimol/B2: 5.63919  Sterimol/B3: 6.36402
  Sterimol/B4: 10.3303  Sterimol/L: 19.4152 
 
 Surface and Volume Properties
  Accessible surface: 777.898  Positive charged surface: 367.904  Negative charged surface: 409.994  Volume: 446
  Hydrophobic surface: 668.211  Hydrophilic surface: 109.687
 
 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: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.