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ASINEX-ZINC00928356

 MMsINC code: MMs00223466
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   s1cccc1CNC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C
InChI:   InChI=1/C19H20N2O3S2/c1-12-7-13-8-16(23-2)17(24-3)9-15(13)21-19(12)26-11-18(22)20-10-14-5-4-6-25-14/h4-9H,10-11H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -5.31445  SlogP: 4.29682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185359  Sterimol/B1: 1.969  Sterimol/B2: 3.36513  Sterimol/B3: 3.84409
  Sterimol/B4: 10.8879  Sterimol/L: 19.3704 
 
 Surface and Volume Properties
  Accessible surface: 673.161  Positive charged surface: 428.677  Negative charged surface: 238.892  Volume: 357.25
  Hydrophobic surface: 560.396  Hydrophilic surface: 112.765
 
 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.