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PUBCHEM-ZINC02179673

 MMsINC code: MMs02881984
Type: Neutral
Formula: C14H18N2OS
SMILES:   s1nnc(c1)-c1ccccc1OCCCCCC
InChI:   InChI=1/C14H18N2OS/c1-2-3-4-7-10-17-14-9-6-5-8-12(14)13-11-18-16-15-13/h5-6,8-9,11H,2-4,7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -4.59935  SlogP: 4.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167299  Sterimol/B1: 2.37779  Sterimol/B2: 2.38086  Sterimol/B3: 5.59939
  Sterimol/B4: 5.78979  Sterimol/L: 15.8282 
 
 Surface and Volume Properties
  Accessible surface: 521.77  Positive charged surface: 360.587  Negative charged surface: 161.182  Volume: 262.375
  Hydrophobic surface: 462.064  Hydrophilic surface: 59.706
 
 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.