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ENAMINE-ZINC04987007

 MMsINC code: MMs01572616
Type: Neutral
Formula: C19H16FN3O4S
SMILES:   S(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C19H16FN3O4S/c1-11-7-8-12(18(25)26-2)9-15(11)21-16(24)10-28-19-23-22-17(27-19)13-5-3-4-6-14(13)20/h3-9H,10H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -7.80866  SlogP: 3.70152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719973  Sterimol/B1: 2.04295  Sterimol/B2: 2.41143  Sterimol/B3: 2.93682
  Sterimol/B4: 9.18345  Sterimol/L: 21.7148 
 
 Surface and Volume Properties
  Accessible surface: 672.285  Positive charged surface: 381.88  Negative charged surface: 290.405  Volume: 349.25
  Hydrophobic surface: 496.237  Hydrophilic surface: 176.048
 
 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.