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KEYORGANICS-ZINC01395402

 MMsINC code: MMs02102738
Type: Neutral
Formula: C21H19ClF3N3O2S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)c2n[nH]c(c2)-c2cc(ccc2)C(F)(F)F)c
c1
InChI:   InChI=1/C21H19ClF3N3O2S/c22-17-4-6-18(7-5-17)31(29,30)28-10-8-14(9-11-28)19-13-20(27-26-19)15-2-1-3-16(12-15)21(23,24)25/h1-7,12-14H,8-11H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.915 g/mol  logS: -6.32973  SlogP: 5.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383272  Sterimol/B1: 2.51456  Sterimol/B2: 3.54019  Sterimol/B3: 4.16343
  Sterimol/B4: 6.29884  Sterimol/L: 22.4676 
 
 Surface and Volume Properties
  Accessible surface: 685.898  Positive charged surface: 292.375  Negative charged surface: 393.523  Volume: 387.375
  Hydrophobic surface: 474.347  Hydrophilic surface: 211.551
 
 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.