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CHEMDIV-ZINC06720123

 MMsINC code: MMs00999275
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(CC(C)=C)C=1NC(=O)C(C(OC)=O)C(C=1C#N)c1ccc(OCC)cc1
InChI:   InChI=1/C20H22N2O4S/c1-5-26-14-8-6-13(7-9-14)16-15(10-21)19(27-11-12(2)3)22-18(23)17(16)20(24)25-4/h6-9,16-17H,2,5,11H2,1,3-4H3,(H,22,23)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.67747  SlogP: 3.13238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107628  Sterimol/B1: 3.72132  Sterimol/B2: 4.88939  Sterimol/B3: 6.46321
  Sterimol/B4: 8.6922  Sterimol/L: 16.5329 
 
 Surface and Volume Properties
  Accessible surface: 676.999  Positive charged surface: 412.009  Negative charged surface: 264.99  Volume: 363.125
  Hydrophobic surface: 450.286  Hydrophilic surface: 226.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.