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ENAMINE-ZINC04602377

 MMsINC code: MMs01550623
Type: Neutral
Formula: C19H16FN3O4S
SMILES:   S(CC(=O)NCc1ccc(cc1)C(OC)=O)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C19H16FN3O4S/c1-26-18(25)14-4-2-12(3-5-14)10-21-16(24)11-28-19-23-22-17(27-19)13-6-8-15(20)9-7-13/h2-9H,10-11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -7.59223  SlogP: 3.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018627  Sterimol/B1: 2.32981  Sterimol/B2: 3.10963  Sterimol/B3: 4.33244
  Sterimol/B4: 7.20029  Sterimol/L: 23.9965 
 
 Surface and Volume Properties
  Accessible surface: 682.572  Positive charged surface: 384.694  Negative charged surface: 297.878  Volume: 351.5
  Hydrophobic surface: 485.173  Hydrophilic surface: 197.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.