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ASINEX-ZINC01359603

 MMsINC code: MMs00245715
Type: Neutral
Formula: C19H16ClF2N3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(F)cc2)cc1F
InChI:   InChI=1/C19H16ClF2N3O3S/c20-16-8-7-15(10-17(16)22)29(26,27)25-9-1-2-13(11-25)19-23-18(24-28-19)12-3-5-14(21)6-4-12/h3-8,10,13H,1-2,9,11H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.87 g/mol  logS: -6.67785  SlogP: 4.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609182  Sterimol/B1: 2.46944  Sterimol/B2: 4.65364  Sterimol/B3: 5.33863
  Sterimol/B4: 6.59835  Sterimol/L: 19.3956 
 
 Surface and Volume Properties
  Accessible surface: 647.246  Positive charged surface: 298.203  Negative charged surface: 349.043  Volume: 356.5
  Hydrophobic surface: 549.606  Hydrophilic surface: 97.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.