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ASINEX-ZINC01329739

 MMsINC code: MMs00236814
Type: Neutral
Formula: C22H17N5O2S
SMILES:   S(CC(=O)N1CC(=O)Nc2c1cccc2)c1ncc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H17N5O2S/c28-19-12-27(18-8-4-3-7-17(18)24-19)21(29)13-30-20-10-9-14(11-23-20)22-25-15-5-1-2-6-16(15)26-22/h1-11H,12-13H2,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.477 g/mol  logS: -6.80613  SlogP: 3.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00701003  Sterimol/B1: 2.6858  Sterimol/B2: 2.85992  Sterimol/B3: 3.61787
  Sterimol/B4: 6.84713  Sterimol/L: 22.5166 
 
 Surface and Volume Properties
  Accessible surface: 685.506  Positive charged surface: 393.031  Negative charged surface: 292.475  Volume: 372
  Hydrophobic surface: 501.916  Hydrophilic surface: 183.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.