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ASINEX-ZINC04511589

MMsINC code: MMs00346171

Type: Neutral
Formula: C16H14ClN5OS
SMILES:   Clc1cc(C)c(NC(=O)CSc2[nH]nc(n2)-c2ccncc2)cc1
InChI:   InChI=1/C16H14ClN5OS/c1-10-8-12(17)2-3-13(10)19-14(23)9-24-16-20-15(21-22-16)11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H,19,23)(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.841 g/mol  logS: -5.92523  SlogP: 3.55932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117593  Sterimol/B1: 2.16358  Sterimol/B2: 2.56751  Sterimol/B3: 3.35969
  Sterimol/B4: 7.64347  Sterimol/L: 20.1362 
 
 Surface and Volume Properties
  Accessible surface: 607.059  Positive charged surface: 346.214  Negative charged surface: 260.845  Volume: 315.75
  Hydrophobic surface: 441.517  Hydrophilic surface: 165.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.