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PUBCHEM-ZINC02843613

 MMsINC code: MMs02935977
Type: Neutral
Formula: C24H19ClN4O4S
SMILES:   Clc1ccccc1OCc1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C24H19ClN4O4S/c25-21-7-1-2-8-22(21)33-16-17-5-3-6-18(15-17)23(30)28-19-9-11-20(12-10-19)34(31,32)29-24-26-13-4-14-27-24/h1-15H,16H2,(H,28,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.959 g/mol  logS: -7.07388  SlogP: 5.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381107  Sterimol/B1: 3.43181  Sterimol/B2: 4.26312  Sterimol/B3: 5.902
  Sterimol/B4: 6.93741  Sterimol/L: 22.8924 
 
 Surface and Volume Properties
  Accessible surface: 772.062  Positive charged surface: 402.788  Negative charged surface: 369.274  Volume: 428.625
  Hydrophobic surface: 615.433  Hydrophilic surface: 156.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.