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ASINEX-ZINC02055682

 MMsINC code: MMs00261429
Type: Tautomer
Formula: C22H18N2S
SMILES:   S(C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H18N2S/c1-25-19-14-12-18(13-15-19)22-23-20(16-8-4-2-5-9-16)21(24-22)17-10-6-3-7-11-17/h2-15H,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -8.48652  SlogP: 6.1326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309277  Sterimol/B1: 3.1785  Sterimol/B2: 3.18889  Sterimol/B3: 5.34532
  Sterimol/B4: 6.55529  Sterimol/L: 17.317 
 
 Surface and Volume Properties
  Accessible surface: 614.372  Positive charged surface: 336.017  Negative charged surface: 278.355  Volume: 342.5
  Hydrophobic surface: 551.559  Hydrophilic surface: 62.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs00261428
ASINEX-ZINC02055682