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ENAMINE-ZINC03423523

 MMsINC code: MMs01433203
Type: Neutral
Formula: C21H15ClF3N3O4S
SMILES:   Clc1ccc(Nc2oc3c(n2)cc(S(=O)(=O)Nc2ccccc2OC)cc3)cc1C(F)(F)F
InChI:   InChI=1/C21H15ClF3N3O4S/c1-31-18-5-3-2-4-16(18)28-33(29,30)13-7-9-19-17(11-13)27-20(32-19)26-12-6-8-15(22)14(10-12)21(23,24)25/h2-11,28H,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.881 g/mol  logS: -7.74001  SlogP: 6.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105113  Sterimol/B1: 2.48088  Sterimol/B2: 3.37205  Sterimol/B3: 7.32549
  Sterimol/B4: 7.36528  Sterimol/L: 17.5861 
 
 Surface and Volume Properties
  Accessible surface: 696.771  Positive charged surface: 329.333  Negative charged surface: 367.438  Volume: 388.5
  Hydrophobic surface: 453.761  Hydrophilic surface: 243.01
 
 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.