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ASINEX-ZINC00352563

 MMsINC code: MMs00122957
Type: Neutral
Formula: C19H13N3OS
SMILES:   s1c2c(nc1-c1cc(\N=C\c3cccnc3)ccc1O)cccc2
InChI:   InChI=1/C19H13N3OS/c23-17-8-7-14(21-12-13-4-3-9-20-11-13)10-15(17)19-22-16-5-1-2-6-18(16)24-19/h1-12,23H/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.399 g/mol  logS: -5.0603  SlogP: 4.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142062  Sterimol/B1: 2.74473  Sterimol/B2: 3.20441  Sterimol/B3: 4.30058
  Sterimol/B4: 6.06531  Sterimol/L: 18.9076 
 
 Surface and Volume Properties
  Accessible surface: 587.744  Positive charged surface: 354.066  Negative charged surface: 233.679  Volume: 308.5
  Hydrophobic surface: 495.304  Hydrophilic surface: 92.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.