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IFLAB-ZINC01516479

MMsINC code: MMs01985061

Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(CC(OCC)=O)c1nc(cn1-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O2S/c1-3-24-19(23)14-25-20-21-18(16-11-9-15(2)10-12-16)13-22(20)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.93459  SlogP: 4.50292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282477  Sterimol/B1: 1.98927  Sterimol/B2: 2.94514  Sterimol/B3: 3.25619
  Sterimol/B4: 12.3859  Sterimol/L: 17.3748 
 
 Surface and Volume Properties
  Accessible surface: 651.442  Positive charged surface: 389.573  Negative charged surface: 261.869  Volume: 346.5
  Hydrophobic surface: 543.994  Hydrophilic surface: 107.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.