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MAYBRIDGE-ZINC01031708

 MMsINC code: MMs02149645
Type: Neutral
Formula: C20H13ClF3N3O3S
SMILES:   Clc1ccc(cc1)-c1noc(C)c1-c1n(S(=O)(=O)c2cc(ccc2)C(F)(F)F)ncc1
InChI:   InChI=1/C20H13ClF3N3O3S/c1-12-18(19(26-30-12)13-5-7-15(21)8-6-13)17-9-10-25-27(17)31(28,29)16-4-2-3-14(11-16)20(22,23)24/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.855 g/mol  logS: -7.30282  SlogP: 5.73422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429222  Sterimol/B1: 2.701  Sterimol/B2: 4.57113  Sterimol/B3: 7.21546
  Sterimol/B4: 7.8324  Sterimol/L: 12.7507 
 
 Surface and Volume Properties
  Accessible surface: 600.807  Positive charged surface: 234.626  Negative charged surface: 366.181  Volume: 364.625
  Hydrophobic surface: 447.734  Hydrophilic surface: 153.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.