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PUBCHEM-ZINC05626266

 MMsINC code: MMs03328667
Type: Ionized
Formula: C19H13FN3O4S-
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)/p-1/b21-9+

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Potential Energy
Epot(MMFF94)=41.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.394 g/mol  logS: -5.99575  SlogP: 1.8444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480827  Sterimol/B1: 3.05637  Sterimol/B2: 4.27005  Sterimol/B3: 4.48775
  Sterimol/B4: 5.60858  Sterimol/L: 18.9889 
 
 Surface and Volume Properties
  Accessible surface: 627.635  Positive charged surface: 291.933  Negative charged surface: 335.701  Volume: 342.625
  Hydrophobic surface: 362.014  Hydrophilic surface: 265.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03328666
PUBCHEM-ZINC05626266