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NCID-ZINC05614331

 MMsINC code: MMs02480453
Type: Neutral
Formula: C24H16ClN5O2S
SMILES:   Clc1cc2nc3c(cccc3)c(c2cc1)\C=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C24H16ClN5O2S/c25-16-6-11-20-21(19-4-1-2-5-22(19)29-23(20)14-16)15-28-17-7-9-18(10-8-17)33(31,32)30-24-26-12-3-13-27-24/h1-15H,(H,26,27,30)/b28-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.944 g/mol  logS: -7.64557  SlogP: 5.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108161  Sterimol/B1: 2.53029  Sterimol/B2: 5.29241  Sterimol/B3: 5.37084
  Sterimol/B4: 10.9692  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 714.264  Positive charged surface: 356.483  Negative charged surface: 346.709  Volume: 409.25
  Hydrophobic surface: 564.012  Hydrophilic surface: 150.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.