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PUBCHEM-ZINC02861005

MMsINC code: MMs02944054

Type: Neutral
Formula: C17H16N2OS
SMILES:   s1cc(nc1Nc1ccccc1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H16N2OS/c1-2-12-5-3-4-6-15(12)18-17-19-16(11-21-17)13-7-9-14(20)10-8-13/h3-11,20H,2H2,1H3,(H,18,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.18549  SlogP: 4.82167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249023  Sterimol/B1: 2.49416  Sterimol/B2: 2.61714  Sterimol/B3: 3.37657
  Sterimol/B4: 7.45964  Sterimol/L: 16.6062 
 
 Surface and Volume Properties
  Accessible surface: 551.018  Positive charged surface: 306.616  Negative charged surface: 244.402  Volume: 287.625
  Hydrophobic surface: 450.875  Hydrophilic surface: 100.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.