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ENAMINE-ZINC03320332

 MMsINC code: MMs01369871
Type: Neutral
Formula: C14H20N2OS
SMILES:   s1ccnc1N(C(=O)C1CCC1)C1CCCCC1
InChI:   InChI=1/C14H20N2OS/c17-13(11-5-4-6-11)16(14-15-9-10-18-14)12-7-2-1-3-8-12/h9-12H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -3.24757  SlogP: 3.6089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182275  Sterimol/B1: 3.35795  Sterimol/B2: 3.53131  Sterimol/B3: 4.07612
  Sterimol/B4: 7.74229  Sterimol/L: 11.6347 
 
 Surface and Volume Properties
  Accessible surface: 474.89  Positive charged surface: 220.306  Negative charged surface: 106.927  Volume: 259.125
  Hydrophobic surface: 455.384  Hydrophilic surface: 19.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.