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TIMTEC-ZINC00066728

 MMsINC code: MMs03945541
Type: Neutral
Formula: C19H17N4OS+
SMILES:   s1c2c(nc([n+]3c4c([nH]c23)cccc4)C)c2c1nc(cc2C)COC
InChI:   InChI=1/C19H16N4OS/c1-10-8-12(9-24-3)21-19-15(10)16-17(25-19)18-22-13-6-4-5-7-14(13)23(18)11(2)20-16/h4-8H,9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -6.64442  SlogP: 4.09414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00700996  Sterimol/B1: 2.395  Sterimol/B2: 2.51077  Sterimol/B3: 2.51261
  Sterimol/B4: 7.03624  Sterimol/L: 18.9477 
 
 Surface and Volume Properties
  Accessible surface: 588.037  Positive charged surface: 389.707  Negative charged surface: 192.48  Volume: 324.625
  Hydrophobic surface: 488.143  Hydrophilic surface: 99.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.