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ENAMINE-ZINC03293688

 MMsINC code: MMs01354725
Type: Neutral
Formula: C17H15N3O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)Nc1ccccc1C#N)=O
InChI:   InChI=1/C17H15N3O4S/c1-11-6-7-14(25-11)17(23)19-9-16(22)24-10-15(21)20-13-5-3-2-4-12(13)8-18/h2-7H,9-10H2,1H3,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -4.4066  SlogP: 1.8399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00742666  Sterimol/B1: 2.54644  Sterimol/B2: 3.20326  Sterimol/B3: 3.73054
  Sterimol/B4: 6.0547  Sterimol/L: 21.2911 
 
 Surface and Volume Properties
  Accessible surface: 635.146  Positive charged surface: 340.15  Negative charged surface: 294.996  Volume: 317
  Hydrophobic surface: 432.551  Hydrophilic surface: 202.595
 
 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.