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ASINEX-ZINC04937164

 MMsINC code: MMs00405840
Type: Tautomer
Formula: C17H15N3S
SMILES:   s1c2c(nc1CCCc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C17H15N3S/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17/h1-4,6-9H,5,10-11H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -4.2195  SlogP: 4.34784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559603  Sterimol/B1: 3.35215  Sterimol/B2: 3.42336  Sterimol/B3: 4.33086
  Sterimol/B4: 5.49594  Sterimol/L: 17.5094 
 
 Surface and Volume Properties
  Accessible surface: 559.445  Positive charged surface: 331.329  Negative charged surface: 228.116  Volume: 280.75
  Hydrophobic surface: 496.262  Hydrophilic surface: 63.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00405839
ASINEX-ZINC04937164