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PUBCHEM-ZINC02048262

 MMsINC code: MMs02865718
Type: Neutral
Formula: C14H19NS
SMILES:   s1c2c(nc1C(CCCC)CC)cccc2
InChI:   InChI=1/C14H19NS/c1-3-5-8-11(4-2)14-15-12-9-6-7-10-13(12)16-14/h6-7,9-11H,3-5,8H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.379 g/mol  logS: -4.5267  SlogP: 4.9801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835495  Sterimol/B1: 2.73333  Sterimol/B2: 3.72248  Sterimol/B3: 4.07302
  Sterimol/B4: 6.39747  Sterimol/L: 15.2823 
 
 Surface and Volume Properties
  Accessible surface: 487.322  Positive charged surface: 312.465  Negative charged surface: 174.857  Volume: 246.875
  Hydrophobic surface: 426.238  Hydrophilic surface: 61.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.