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KEYORGANICS-ZINC01394592

 MMsINC code: MMs02102205
Type: Neutral
Formula: C19H14F2N2O4S
SMILES:   S(=O)(=O)(NNC(=O)C1Oc2c(C1)c1c(cc2)cccc1)c1ccc(F)cc1F
InChI:   InChI=1/C19H14F2N2O4S/c20-12-6-8-18(15(21)9-12)28(25,26)23-22-19(24)17-10-14-13-4-2-1-3-11(13)5-7-16(14)27-17/h1-9,17,23H,10H2,(H,22,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=105.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.393 g/mol  logS: -6.28642  SlogP: 2.43117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103741  Sterimol/B1: 2.79673  Sterimol/B2: 3.74969  Sterimol/B3: 4.90899
  Sterimol/B4: 7.39534  Sterimol/L: 16.1024 
 
 Surface and Volume Properties
  Accessible surface: 597.895  Positive charged surface: 276.625  Negative charged surface: 310.48  Volume: 328.75
  Hydrophobic surface: 452.107  Hydrophilic surface: 145.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.