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CHEMBRIDGE-ZINC00462535

 MMsINC code: MMs00623483
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c(C)c(nc1NCc1ccccc1O)-c1ccccc1
InChI:   InChI=1/C17H16N2OS/c1-12-16(13-7-3-2-4-8-13)19-17(21-12)18-11-14-9-5-6-10-15(14)20/h2-10,20H,11H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -4.76723  SlogP: 4.70262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588711  Sterimol/B1: 2.27098  Sterimol/B2: 3.46652  Sterimol/B3: 4.49854
  Sterimol/B4: 7.4762  Sterimol/L: 16.8784 
 
 Surface and Volume Properties
  Accessible surface: 544.418  Positive charged surface: 310.773  Negative charged surface: 233.645  Volume: 286.375
  Hydrophobic surface: 460.319  Hydrophilic surface: 84.099
 
 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.