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ASINEX-ZINC00901851

 MMsINC code: MMs00212717
Type: Neutral
Formula: C21H14ClF3N4O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(cc(n2)C(F)(F)F)-c2occc2)ccc1-n1cccc1
InChI:   InChI=1/C21H14ClF3N4O2S/c22-14-10-13(5-6-16(14)29-7-1-2-8-29)26-19(30)12-32-20-27-15(17-4-3-9-31-17)11-18(28-20)21(23,24)25/h1-11H,12H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.882 g/mol  logS: -7.97479  SlogP: 6.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854157  Sterimol/B1: 3.08388  Sterimol/B2: 3.17295  Sterimol/B3: 4.9737
  Sterimol/B4: 5.82254  Sterimol/L: 23.2543 
 
 Surface and Volume Properties
  Accessible surface: 729.555  Positive charged surface: 302.546  Negative charged surface: 427.009  Volume: 389.25
  Hydrophobic surface: 480.385  Hydrophilic surface: 249.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.