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CHEMBLOCK-ZINC00049445

 MMsINC code: MMs00488420
Type: Neutral
Formula: C13H13FN2OS
SMILES:   s1cc(nc1N1CCOCC1)-c1ccc(F)cc1
InChI:   InChI=1/C13H13FN2OS/c14-11-3-1-10(2-4-11)12-9-18-13(15-12)16-5-7-17-8-6-16/h1-4,9H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.324 g/mol  logS: -3.7653  SlogP: 2.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285255  Sterimol/B1: 2.92106  Sterimol/B2: 3.1956  Sterimol/B3: 3.55628
  Sterimol/B4: 5.21958  Sterimol/L: 14.841 
 
 Surface and Volume Properties
  Accessible surface: 461.029  Positive charged surface: 282.172  Negative charged surface: 178.857  Volume: 239.375
  Hydrophobic surface: 422.743  Hydrophilic surface: 38.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.