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ASINEX-ZINC03848416

 MMsINC code: MMs00290526
Type: Neutral
Formula: C17H16N2S
SMILES:   s1c2c(nc1\C=C\c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -4.0765  SlogP: 4.5327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362515  Sterimol/B1: 2.37544  Sterimol/B2: 2.51503  Sterimol/B3: 3.11547
  Sterimol/B4: 4.96181  Sterimol/L: 18.5145 
 
 Surface and Volume Properties
  Accessible surface: 539.163  Positive charged surface: 325.553  Negative charged surface: 213.609  Volume: 283.25
  Hydrophobic surface: 506.452  Hydrophilic surface: 32.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.