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MAYBRIDGE-ZINC03153567

 MMsINC code: MMs02161762
Type: Neutral
Formula: C19H16FNO4S2
SMILES:   s1c(cc(NS(=O)(=O)c2ccc(cc2)C)c1C(OC)=O)-c1ccc(F)cc1
InChI:   InChI=1/C19H16FNO4S2/c1-12-3-9-15(10-4-12)27(23,24)21-16-11-17(26-18(16)19(22)25-2)13-5-7-14(20)8-6-13/h3-11,21H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.47 g/mol  logS: -6.3992  SlogP: 4.45002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222293  Sterimol/B1: 2.25915  Sterimol/B2: 2.48289  Sterimol/B3: 7.35007
  Sterimol/B4: 10.6311  Sterimol/L: 14.8138 
 
 Surface and Volume Properties
  Accessible surface: 625.74  Positive charged surface: 316.096  Negative charged surface: 309.644  Volume: 344.625
  Hydrophobic surface: 523.484  Hydrophilic surface: 102.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.