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ENAMINE-ZINC03530818

 MMsINC code: MMs01493625
Type: Neutral
Formula: C18H13N3O4S
SMILES:   S1C=CN2C1=NC(=CC2=O)COC(=O)/C(=C/c1ccc(OC)cc1)/C#N
InChI:   InChI=1/C18H13N3O4S/c1-24-15-4-2-12(3-5-15)8-13(10-19)17(23)25-11-14-9-16(22)21-6-7-26-18(21)20-14/h2-9H,11H2,1H3/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.385 g/mol  logS: -4.61893  SlogP: 2.44548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208094  Sterimol/B1: 2.70815  Sterimol/B2: 3.37285  Sterimol/B3: 3.7447
  Sterimol/B4: 6.89877  Sterimol/L: 18.8304 
 
 Surface and Volume Properties
  Accessible surface: 625.761  Positive charged surface: 326.857  Negative charged surface: 298.904  Volume: 321.25
  Hydrophobic surface: 394.56  Hydrophilic surface: 231.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.