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NCID-ZINC05389940

 MMsINC code: MMs02458098
Type: Neutral
Formula: C24H18ClN5O2S
SMILES:   Clc1cc2nc3c(cccc3)c(Nc3ccc(S(=O)(=O)Nc4nc(ccn4)C)cc3)c2cc1
InChI:   InChI=1/C24H18ClN5O2S/c1-15-12-13-26-24(27-15)30-33(31,32)18-9-7-17(8-10-18)28-23-19-4-2-3-5-21(19)29-22-14-16(25)6-11-20(22)23/h2-14H,1H3,(H,28,29)(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.96 g/mol  logS: -7.65454  SlogP: 5.68422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13328  Sterimol/B1: 4.42747  Sterimol/B2: 4.63179  Sterimol/B3: 4.73916
  Sterimol/B4: 8.33699  Sterimol/L: 17.7517 
 
 Surface and Volume Properties
  Accessible surface: 714.974  Positive charged surface: 364.506  Negative charged surface: 345.29  Volume: 411.75
  Hydrophobic surface: 568.046  Hydrophilic surface: 146.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.