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ASINEX-ZINC03015633

 MMsINC code: MMs00283590
Type: Neutral
Formula: C23H18N4O2S
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H18N4O2S/c28-22(16-7-2-1-3-8-16)26-21(13-18-9-6-12-30-18)23(29)27-25-15-17-14-24-20-11-5-4-10-19(17)20/h1-15,24H,(H,26,28)(H,27,29)/b21-13+,25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.489 g/mol  logS: -6.14656  SlogP: 4.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847874  Sterimol/B1: 3.24176  Sterimol/B2: 4.55457  Sterimol/B3: 4.95281
  Sterimol/B4: 10.5738  Sterimol/L: 17.9385 
 
 Surface and Volume Properties
  Accessible surface: 690.148  Positive charged surface: 357.637  Negative charged surface: 327.028  Volume: 384
  Hydrophobic surface: 558.87  Hydrophilic surface: 131.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.