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PUBCHEM-ZINC00419504

 MMsINC code: MMs02680364
Type: Neutral
Formula: C14H21N3OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc(ccn1)C
InChI:   InChI=1/C14H21N3OS/c1-10-7-8-15-14(16-10)19-9-13(18)17-11(2)5-4-6-12(17)3/h7-8,11-12H,4-6,9H2,1-3H3/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -3.69942  SlogP: 2.66662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313115  Sterimol/B1: 2.79431  Sterimol/B2: 3.33548  Sterimol/B3: 3.58843
  Sterimol/B4: 5.27375  Sterimol/L: 15.8428 
 
 Surface and Volume Properties
  Accessible surface: 512.104  Positive charged surface: 360.122  Negative charged surface: 151.982  Volume: 271
  Hydrophobic surface: 404.315  Hydrophilic surface: 107.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.