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CHEMDIV-ZINC02312288

 MMsINC code: MMs00873673
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(CC(OCCCC)=O)C=1NC(=O)CC(C=1C#N)c1cc2OCOc2cc1
InChI:   InChI=1/C19H20N2O5S/c1-2-3-6-24-18(23)10-27-19-14(9-20)13(8-17(22)21-19)12-4-5-15-16(7-12)26-11-25-15/h4-5,7,13H,2-3,6,8,10-11H2,1H3,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -4.91144  SlogP: 2.83048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0490177  Sterimol/B1: 3.70187  Sterimol/B2: 4.33383  Sterimol/B3: 5.65671
  Sterimol/B4: 5.8267  Sterimol/L: 20.7761 
 
 Surface and Volume Properties
  Accessible surface: 663.685  Positive charged surface: 415.399  Negative charged surface: 248.286  Volume: 349.875
  Hydrophobic surface: 400.956  Hydrophilic surface: 262.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.