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ASINEX-ZINC04882013

 MMsINC code: MMs00392986
Type: Neutral
Formula: C19H20FN5O2S
SMILES:   S(=O)(=O)(N(Cc1ccc(F)cc1)C1CCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H20FN5O2S/c20-16-7-5-15(6-8-16)13-25(18-3-1-2-4-18)28(26,27)19-11-9-17(10-12-19)24-14-21-22-23-24/h5-12,14,18H,1-4,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -3.98569  SlogP: 3.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884208  Sterimol/B1: 2.52055  Sterimol/B2: 4.97067  Sterimol/B3: 5.28645
  Sterimol/B4: 5.40704  Sterimol/L: 17.7134 
 
 Surface and Volume Properties
  Accessible surface: 590.74  Positive charged surface: 283.321  Negative charged surface: 273.59  Volume: 350.5
  Hydrophobic surface: 493.874  Hydrophilic surface: 96.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.