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ENAMINE-ZINC06053140

 MMsINC code: MMs01652112
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2cc(ccc2)C#N)ccc1C
InChI:   InChI=1/C19H19N3O4S/c1-14-5-6-17(21-19(23)16-4-2-3-15(11-16)13-20)12-18(14)27(24,25)22-7-9-26-10-8-22/h2-6,11-12H,7-10H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.07131  SlogP: 2.1399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318204  Sterimol/B1: 2.99125  Sterimol/B2: 3.10063  Sterimol/B3: 4.068
  Sterimol/B4: 8.45452  Sterimol/L: 17.6858 
 
 Surface and Volume Properties
  Accessible surface: 612.976  Positive charged surface: 359.657  Negative charged surface: 253.319  Volume: 346.875
  Hydrophobic surface: 436.71  Hydrophilic surface: 176.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.