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NCID-ZINC05614332

 MMsINC code: MMs02480454
Type: Neutral
Formula: C25H17ClN4O2S
SMILES:   Clc1cc2nc3c(cccc3)c(c2cc1)\C=N\c1ccc(S(=O)(=O)Nc2ncccc2)cc1
InChI:   InChI=1/C25H17ClN4O2S/c26-17-8-13-21-22(20-5-1-2-6-23(20)29-24(21)15-17)16-28-18-9-11-19(12-10-18)33(31,32)30-25-7-3-4-14-27-25/h1-16H,(H,27,30)/b28-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.956 g/mol  logS: -7.19409  SlogP: 5.9878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105368  Sterimol/B1: 2.53463  Sterimol/B2: 5.33035  Sterimol/B3: 5.37262
  Sterimol/B4: 10.9736  Sterimol/L: 17.633 
 
 Surface and Volume Properties
  Accessible surface: 723.816  Positive charged surface: 342.519  Negative charged surface: 370.227  Volume: 412.375
  Hydrophobic surface: 595.352  Hydrophilic surface: 128.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.