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PUBCHEM-ZINC00056936

 MMsINC code: MMs02630747
Type: Neutral
Formula: C16H16N2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C16H16N2S/c1-11-4-9-14-15(10-11)19-16(17-14)12-5-7-13(8-6-12)18(2)3/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.384 g/mol  logS: -5.15698  SlogP: 4.33772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636544  Sterimol/B1: 2.51234  Sterimol/B2: 2.51652  Sterimol/B3: 3.28372
  Sterimol/B4: 4.70146  Sterimol/L: 17.1476 
 
 Surface and Volume Properties
  Accessible surface: 517.776  Positive charged surface: 335.228  Negative charged surface: 182.548  Volume: 270.875
  Hydrophobic surface: 493.131  Hydrophilic surface: 24.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.