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COMGENEX-ZINC04356593

 MMsINC code: MMs01132179
Type: Neutral
Formula: C18H16FN3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1CC=C)-c1ccccc1F
InChI:   InChI=1/C18H16FN3O3S/c1-3-10-22-16(13-6-4-5-7-14(13)19)20-21-18(22)26-11-12-8-9-15(25-12)17(23)24-2/h3-9H,1,10-11H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -7.03152  SlogP: 4.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614276  Sterimol/B1: 3.29348  Sterimol/B2: 3.44319  Sterimol/B3: 4.60274
  Sterimol/B4: 6.47463  Sterimol/L: 19.7113 
 
 Surface and Volume Properties
  Accessible surface: 631.806  Positive charged surface: 359.329  Negative charged surface: 272.478  Volume: 334.625
  Hydrophobic surface: 451.999  Hydrophilic surface: 179.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.