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MAYBRIDGE-ZINC01047025

 MMsINC code: MMs02156713
Type: Neutral
Formula: C20H17F3N2O3S
SMILES:   s1cc(nc1-c1ccc(Oc2ncc(cc2)C(F)(F)F)cc1)CC(OC(C)C)=O
InChI:   InChI=1/C20H17F3N2O3S/c1-12(2)27-18(26)9-15-11-29-19(25-15)13-3-6-16(7-4-13)28-17-8-5-14(10-24-17)20(21,22)23/h3-8,10-12H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.427 g/mol  logS: -6.08309  SlogP: 5.82177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393347  Sterimol/B1: 2.35365  Sterimol/B2: 3.73481  Sterimol/B3: 4.27446
  Sterimol/B4: 8.09089  Sterimol/L: 20.6277 
 
 Surface and Volume Properties
  Accessible surface: 692.364  Positive charged surface: 359.887  Negative charged surface: 332.477  Volume: 362
  Hydrophobic surface: 499.597  Hydrophilic surface: 192.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.