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ASINEX-ZINC00613509

 MMsINC code: MMs00140938
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1cc(nc1N(C)c1ccc(O)cc1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H18N2O3S/c1-20(13-5-7-14(21)8-6-13)18-19-15(11-24-18)12-4-9-16(22-2)17(10-12)23-3/h4-11,21H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.74151  SlogP: 4.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283347  Sterimol/B1: 2.92649  Sterimol/B2: 3.47921  Sterimol/B3: 3.89484
  Sterimol/B4: 6.63869  Sterimol/L: 19.091 
 
 Surface and Volume Properties
  Accessible surface: 595.373  Positive charged surface: 415.111  Negative charged surface: 180.262  Volume: 321.625
  Hydrophobic surface: 517.498  Hydrophilic surface: 77.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.