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ASINEX-ZINC04848816

 MMsINC code: MMs00379210
Type: Neutral
Formula: C23H20N4O2S
SMILES:   s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N4O2S/c1-29-15-7-6-13-10-17-20(24)21(30-23(17)27-19(13)11-15)22(28)25-9-8-14-12-26-18-5-3-2-4-16(14)18/h2-7,10-12,26H,8-9,24H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -6.42793  SlogP: 4.49407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356459  Sterimol/B1: 3.13417  Sterimol/B2: 4.50311  Sterimol/B3: 4.84917
  Sterimol/B4: 5.63681  Sterimol/L: 23.3549 
 
 Surface and Volume Properties
  Accessible surface: 701.732  Positive charged surface: 418.268  Negative charged surface: 266.807  Volume: 385.5
  Hydrophobic surface: 528.951  Hydrophilic surface: 172.781
 
 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.