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PUBCHEM-ZINC05792676

 MMsINC code: MMs03388065
Type: Neutral
Formula: C16H17N3S
SMILES:   s1c(cnc1\N=C\c1ccc(cc1)C#N)CCCCC
InChI:   InChI=1/C16H17N3S/c1-2-3-4-5-15-12-19-16(20-15)18-11-14-8-6-13(10-17)7-9-14/h6-9,11-12H,2-5H2,1H3/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -5.19274  SlogP: 4.49805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252801  Sterimol/B1: 2.58703  Sterimol/B2: 3.34772  Sterimol/B3: 4.23605
  Sterimol/B4: 4.52435  Sterimol/L: 21.0883 
 
 Surface and Volume Properties
  Accessible surface: 580.357  Positive charged surface: 367.689  Negative charged surface: 212.668  Volume: 286.125
  Hydrophobic surface: 435.856  Hydrophilic surface: 144.501
 
 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.