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ASINEX-ZINC01352260

 MMsINC code: MMs00243216
Type: Neutral
Formula: C19H14N6O2S
SMILES:   S(CC=1NC(=O)c2c(N=1)cccc2)c1nc2[nH]c3c(cc(OC)cc3)c2nn1
InChI:   InChI=1/C19H14N6O2S/c1-27-10-6-7-14-12(8-10)16-17(21-14)23-19(25-24-16)28-9-15-20-13-5-3-2-4-11(13)18(26)22-15/h2-8H,9H2,1H3,(H,20,22,26)(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.427 g/mol  logS: -7.42487  SlogP: 3.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00215905  Sterimol/B1: 2.37434  Sterimol/B2: 2.37647  Sterimol/B3: 3.65406
  Sterimol/B4: 5.54893  Sterimol/L: 22.0032 
 
 Surface and Volume Properties
  Accessible surface: 638.532  Positive charged surface: 378.74  Negative charged surface: 253.281  Volume: 341.375
  Hydrophobic surface: 420.872  Hydrophilic surface: 217.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.