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ENAMINE-ZINC05754768

 MMsINC code: MMs01637723
Type: Tautomer
Formula: C20H18N2O3S
SMILES:   s1c2c(nc1/C(=C/c1ccc(NC(=O)C)cc1)/CCC(O)=O)cccc2
InChI:   InChI=1/C20H18N2O3S/c1-13(23)21-16-9-6-14(7-10-16)12-15(8-11-19(24)25)20-22-17-4-2-3-5-18(17)26-20/h2-7,9-10,12H,8,11H2,1H3,(H,21,23)(H,24,25)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -4.12781  SlogP: 4.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232265  Sterimol/B1: 3.00082  Sterimol/B2: 3.30208  Sterimol/B3: 4.22988
  Sterimol/B4: 6.9777  Sterimol/L: 19.3204 
 
 Surface and Volume Properties
  Accessible surface: 629.518  Positive charged surface: 346.37  Negative charged surface: 283.147  Volume: 338.375
  Hydrophobic surface: 460.668  Hydrophilic surface: 168.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01637722
ENAMINE-ZINC05754768