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PUBCHEM-ZINC06508285

 MMsINC code: MMs03775961
Type: Neutral
Formula: C19H19FN3OS+
SMILES:   s1cc([n+](CC2OCCC2)c1Nc1cccnc1)-c1ccccc1F
InChI:   InChI=1/C19H18FN3OS/c20-17-8-2-1-7-16(17)18-13-25-19(22-14-5-3-9-21-11-14)23(18)12-15-6-4-10-24-15/h1-3,5,7-9,11,13,15H,4,6,10,12H2/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.445 g/mol  logS: -4.47323  SlogP: 4.4257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128503  Sterimol/B1: 2.42566  Sterimol/B2: 3.7458  Sterimol/B3: 5.44242
  Sterimol/B4: 7.00545  Sterimol/L: 16.2842 
 
 Surface and Volume Properties
  Accessible surface: 568.922  Positive charged surface: 380.906  Negative charged surface: 188.016  Volume: 330.875
  Hydrophobic surface: 528.405  Hydrophilic surface: 40.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.