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ASINEX-ZINC00902183

 MMsINC code: MMs00212843
Type: Neutral
Formula: C21H18ClF3N4O2S
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)CSc2nc(cc(n2)C(F)(F)F)-c2occc2)cc1
InChI:   InChI=1/C21H18ClF3N4O2S/c22-14-3-5-15(6-4-14)28-7-9-29(10-8-28)19(30)13-32-20-26-16(17-2-1-11-31-17)12-18(27-20)21(23,24)25/h1-6,11-12H,7-10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.914 g/mol  logS: -7.75444  SlogP: 5.1612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344361  Sterimol/B1: 3.24653  Sterimol/B2: 3.51172  Sterimol/B3: 4.74245
  Sterimol/B4: 6.77688  Sterimol/L: 22.6219 
 
 Surface and Volume Properties
  Accessible surface: 719.898  Positive charged surface: 332.262  Negative charged surface: 387.636  Volume: 397
  Hydrophobic surface: 506.359  Hydrophilic surface: 213.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.