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ENAMINE-ZINC02652924

 MMsINC code: MMs01276653
Type: Neutral
Formula: C21H16ClF3N2O6S
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)
cc1
InChI:   InChI=1/C21H16ClF3N2O6S/c22-14-5-8-18(17(10-14)21(23,24)25)27-19(28)12-33-20(29)13-3-6-16(7-4-13)34(30,31)26-11-15-2-1-9-32-15/h1-10,26H,11-12H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.88 g/mol  logS: -6.91133  SlogP: 4.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390642  Sterimol/B1: 2.43486  Sterimol/B2: 3.42556  Sterimol/B3: 6.48778
  Sterimol/B4: 7.56349  Sterimol/L: 21.6433 
 
 Surface and Volume Properties
  Accessible surface: 758.252  Positive charged surface: 301.223  Negative charged surface: 457.029  Volume: 402.875
  Hydrophobic surface: 494.873  Hydrophilic surface: 263.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.