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ASINEX-ZINC04736891

 MMsINC code: MMs00368486
Type: Ionized
Formula: C20H20FN4O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccc(F)cc2)
CCC)cc1
InChI:   InChI=1/C20H21FN4O3S/c1-3-4-18-19(20(26)25(24-18)16-9-5-14(21)6-10-16)13(2)23-15-7-11-17(12-8-15)29(22,27)28/h5-12H,3-4H2,1-2H3,(H3,22,23,24,26,27,28)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.469 g/mol  logS: -5.61731  SlogP: 3.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287313  Sterimol/B1: 1.969  Sterimol/B2: 3.20055  Sterimol/B3: 3.26928
  Sterimol/B4: 11.4724  Sterimol/L: 18.6065 
 
 Surface and Volume Properties
  Accessible surface: 668.378  Positive charged surface: 339.108  Negative charged surface: 329.27  Volume: 370
  Hydrophobic surface: 498.72  Hydrophilic surface: 169.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs00368485
ASINEX-ZINC04736891