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CHEMBRIDGE-ZINC00447136

 MMsINC code: MMs00617671
Type: Neutral
Formula: C19H14N2OS
SMILES:   s1cc(nc1Nc1cc(O)ccc1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H14N2OS/c22-17-7-3-6-16(11-17)20-19-21-18(12-23-19)15-9-8-13-4-1-2-5-14(13)10-15/h1-12,22H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.4 g/mol  logS: -6.38768  SlogP: 5.4125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107015  Sterimol/B1: 2.75759  Sterimol/B2: 2.92491  Sterimol/B3: 3.57847
  Sterimol/B4: 5.3448  Sterimol/L: 18.3624 
 
 Surface and Volume Properties
  Accessible surface: 562.075  Positive charged surface: 291.53  Negative charged surface: 260.164  Volume: 299.875
  Hydrophobic surface: 469.198  Hydrophilic surface: 92.877
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.