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ASINEX-ZINC00416261

 MMsINC code: MMs00131434
Type: Neutral
Formula: C15H13FN4O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C15H13FN4O2S/c1-20-14(12-7-4-8-22-12)18-19-15(20)23-9-13(21)17-11-6-3-2-5-10(11)16/h2-8H,9H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.359 g/mol  logS: -6.04505  SlogP: 3.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854671  Sterimol/B1: 2.05848  Sterimol/B2: 2.18899  Sterimol/B3: 3.11614
  Sterimol/B4: 6.03057  Sterimol/L: 19.7238 
 
 Surface and Volume Properties
  Accessible surface: 567.387  Positive charged surface: 312.096  Negative charged surface: 255.291  Volume: 291.625
  Hydrophobic surface: 452.684  Hydrophilic surface: 114.703
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.