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PUBCHEM-ZINC00379342

 MMsINC code: MMs02667533
Type: Neutral
Formula: C14H16N2S
SMILES:   s1c(cnc1N)C1(CCCC1)c1ccccc1
InChI:   InChI=1/C14H16N2S/c15-13-16-10-12(17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.362 g/mol  logS: -3.86492  SlogP: 3.5854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153198  Sterimol/B1: 2.66167  Sterimol/B2: 3.15779  Sterimol/B3: 3.76082
  Sterimol/B4: 7.79603  Sterimol/L: 12.7879 
 
 Surface and Volume Properties
  Accessible surface: 446.464  Positive charged surface: 280.163  Negative charged surface: 166.301  Volume: 239.375
  Hydrophobic surface: 348.839  Hydrophilic surface: 97.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.