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PUBCHEM-ZINC06235084

 MMsINC code: MMs03628593
Type: Neutral
Formula: C17H17N3OS
SMILES:   S\1c2c(N(C)/C/1=N\N=C(/C)\c1ccccc1OC)cccc2
InChI:   InChI=1/C17H17N3OS/c1-12(13-8-4-6-10-15(13)21-3)18-19-17-20(2)14-9-5-7-11-16(14)22-17/h4-11H,1-3H3/b18-12-,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -4.56992  SlogP: 4.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822392  Sterimol/B1: 2.10632  Sterimol/B2: 2.33184  Sterimol/B3: 5.4555
  Sterimol/B4: 7.02166  Sterimol/L: 15.9025 
 
 Surface and Volume Properties
  Accessible surface: 560.304  Positive charged surface: 357.62  Negative charged surface: 202.684  Volume: 302.625
  Hydrophobic surface: 494.714  Hydrophilic surface: 65.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.