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ASINEX-ZINC01364828

 MMsINC code: MMs00248319
Type: Neutral
Formula: C17H15N5OS
SMILES:   S(CC(=O)N)c1n2-c3c(N(c2nn1)Cc1ccccc1)cccc3
InChI:   InChI=1/C17H15N5OS/c18-15(23)11-24-17-20-19-16-21(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)22(16)17/h1-9H,10-11H2,(H2,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -6.07836  SlogP: 2.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696662  Sterimol/B1: 2.27297  Sterimol/B2: 3.2266  Sterimol/B3: 5.37802
  Sterimol/B4: 8.6009  Sterimol/L: 16.4133 
 
 Surface and Volume Properties
  Accessible surface: 567.891  Positive charged surface: 311.73  Negative charged surface: 256.161  Volume: 308.5
  Hydrophobic surface: 370.378  Hydrophilic surface: 197.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.