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PUBCHEM-ZINC05626266

 MMsINC code: MMs03328666
Type: Neutral
Formula: C19H14FN3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2)C(O)=O)=C(O)N1Cc1ccc(F)cc1
InChI:   InChI=1/C19H14FN3O4S/c20-13-5-1-11(2-6-13)10-23-17(25)15(16(24)22-19(23)28)9-21-14-7-3-12(4-8-14)18(26)27/h1-9,25H,10H2,(H,26,27)(H,22,24,28)/b21-9+

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Potential Energy
Epot(MMFF94)=74.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.402 g/mol  logS: -5.7353  SlogP: 3.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403167  Sterimol/B1: 3.02365  Sterimol/B2: 4.12052  Sterimol/B3: 5.15153
  Sterimol/B4: 5.34003  Sterimol/L: 18.1778 
 
 Surface and Volume Properties
  Accessible surface: 609.834  Positive charged surface: 319.518  Negative charged surface: 290.316  Volume: 339.5
  Hydrophobic surface: 343.672  Hydrophilic surface: 266.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03328667
PUBCHEM-ZINC05626266