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MAYBRIDGE-ZINC01025493

 MMsINC code: MMs02148333
Type: Neutral
Formula: C20H18FNO4S2
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H18FNO4S2/c1-3-26-20(23)18-17(14-7-5-4-6-8-14)13(2)27-19(18)22-28(24,25)16-11-9-15(21)10-12-16/h4-12,22H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.497 g/mol  logS: -6.75542  SlogP: 4.84012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167981  Sterimol/B1: 2.44548  Sterimol/B2: 3.06061  Sterimol/B3: 6.05845
  Sterimol/B4: 9.97647  Sterimol/L: 15.1201 
 
 Surface and Volume Properties
  Accessible surface: 645.679  Positive charged surface: 333.756  Negative charged surface: 311.924  Volume: 362.75
  Hydrophobic surface: 521.188  Hydrophilic surface: 124.491
 
 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.