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ENAMINE-ZINC03262536

 MMsINC code: MMs01337593
Type: Neutral
Formula: C16H19N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1ncnc2c1cccc2
InChI:   InChI=1/C16H19N3OS/c20-15(19-12-6-2-1-3-7-12)10-21-16-13-8-4-5-9-14(13)17-11-18-16/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -5.11079  SlogP: 3.1708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276961  Sterimol/B1: 2.53111  Sterimol/B2: 2.88613  Sterimol/B3: 3.58867
  Sterimol/B4: 6.96026  Sterimol/L: 18.191 
 
 Surface and Volume Properties
  Accessible surface: 551.303  Positive charged surface: 376.645  Negative charged surface: 169.122  Volume: 289.75
  Hydrophobic surface: 420.428  Hydrophilic surface: 130.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.