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ENAMINE-ZINC06602404

 MMsINC code: MMs01683568
Type: Neutral
Formula: C20H17N3O4S
SMILES:   s1c2c(nc1\C=C\C(OCC(=O)NC(=O)NCc1ccccc1)=O)cccc2
InChI:   InChI=1/C20H17N3O4S/c24-17(23-20(26)21-12-14-6-2-1-3-7-14)13-27-19(25)11-10-18-22-15-8-4-5-9-16(15)28-18/h1-11H,12-13H2,(H2,21,23,24,26)/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -4.95836  SlogP: 3.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012304  Sterimol/B1: 3.27616  Sterimol/B2: 3.61715  Sterimol/B3: 3.61877
  Sterimol/B4: 4.94671  Sterimol/L: 25.2479 
 
 Surface and Volume Properties
  Accessible surface: 701.031  Positive charged surface: 381.901  Negative charged surface: 319.13  Volume: 356.25
  Hydrophobic surface: 515.09  Hydrophilic surface: 185.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.