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PUBCHEM-ZINC03292917

 MMsINC code: MMs03011169
Type: Neutral
Formula: C19H18N4OS
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nncn1-c1ccccc1
InChI:   InChI=1/C19H18N4OS/c1-14-11-15-7-5-6-10-17(15)23(14)18(24)12-25-19-21-20-13-22(19)16-8-3-2-4-9-16/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -5.72591  SlogP: 3.33717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279485  Sterimol/B1: 2.25594  Sterimol/B2: 2.45355  Sterimol/B3: 3.60494
  Sterimol/B4: 8.163  Sterimol/L: 16.933 
 
 Surface and Volume Properties
  Accessible surface: 596.007  Positive charged surface: 340.323  Negative charged surface: 255.684  Volume: 331.375
  Hydrophobic surface: 481.43  Hydrophilic surface: 114.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.