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PUBCHEM-ZINC00312190

 MMsINC code: MMs02652591
Type: Neutral
Formula: C17H17N3OS
SMILES:   S\1c2c(N(C)/C/1=N\N=C\c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C17H17N3OS/c1-3-21-14-10-8-13(9-11-14)12-18-19-17-20(2)15-6-4-5-7-16(15)22-17/h4-12H,3H2,1-2H3/b18-12+,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -4.59097  SlogP: 4.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00612724  Sterimol/B1: 2.37954  Sterimol/B2: 2.58061  Sterimol/B3: 2.63201
  Sterimol/B4: 7.12214  Sterimol/L: 18.3352 
 
 Surface and Volume Properties
  Accessible surface: 567.715  Positive charged surface: 346.233  Negative charged surface: 221.482  Volume: 301.625
  Hydrophobic surface: 443.953  Hydrophilic surface: 123.762
 
 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.