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ENAMINE-ZINC03363715

 MMsINC code: MMs01397397
Type: Neutral
Formula: C17H20N2OS
SMILES:   s1c2c(nc1C1N(CCC1)C(=O)C1CCCC1)cccc2
InChI:   InChI=1/C17H20N2OS/c20-17(12-6-1-2-7-12)19-11-5-9-14(19)16-18-13-8-3-4-10-15(13)21-16/h3-4,8,10,12,14H,1-2,5-7,9,11H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -3.83363  SlogP: 4.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962221  Sterimol/B1: 3.1822  Sterimol/B2: 3.29424  Sterimol/B3: 4.51256
  Sterimol/B4: 7.16295  Sterimol/L: 14.9414 
 
 Surface and Volume Properties
  Accessible surface: 538.649  Positive charged surface: 357.523  Negative charged surface: 181.126  Volume: 292
  Hydrophobic surface: 500.979  Hydrophilic surface: 37.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.