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IBS-ZINC02448118

 MMsINC code: MMs01867585
Type: Neutral
Formula: C21H16ClF3N4O3S
SMILES:   Clc1ccc(cc1N(S(=O)(=O)c1ccccc1)CC(=O)N\N=C\c1cccnc1)C(F)(F)F
InChI:   InChI=1/C21H16ClF3N4O3S/c22-18-9-8-16(21(23,24)25)11-19(18)29(33(31,32)17-6-2-1-3-7-17)14-20(30)28-27-13-15-5-4-10-26-12-15/h1-13H,14H2,(H,28,30)/b27-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.897 g/mol  logS: -5.83471  SlogP: 4.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520171  Sterimol/B1: 3.16826  Sterimol/B2: 3.56329  Sterimol/B3: 4.17502
  Sterimol/B4: 10.2479  Sterimol/L: 18.9656 
 
 Surface and Volume Properties
  Accessible surface: 697.454  Positive charged surface: 343.007  Negative charged surface: 354.447  Volume: 400
  Hydrophobic surface: 463.57  Hydrophilic surface: 233.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.