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CHEMBLOCK-ZINC01078776

 MMsINC code: MMs00514739
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c(c(nc1NC(=O)C)-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O3S/c1-12(22)20-19-21-17(13-4-8-15(23-2)9-5-13)18(25-19)14-6-10-16(24-3)11-7-14/h4-11H,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.95682  SlogP: 4.4527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614196  Sterimol/B1: 3.25363  Sterimol/B2: 3.30618  Sterimol/B3: 5.37546
  Sterimol/B4: 6.00555  Sterimol/L: 16.2202 
 
 Surface and Volume Properties
  Accessible surface: 606.509  Positive charged surface: 414.491  Negative charged surface: 192.018  Volume: 331.125
  Hydrophobic surface: 510.443  Hydrophilic surface: 96.066
 
 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.