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PUBCHEM-ZINC00574018

 MMsINC code: MMs02707623
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1c(cccc1C)C)C
InChI:   InChI=1/C14H16N2OS/c1-8-6-5-7-9(2)12(8)16-14-15-10(3)13(18-14)11(4)17/h5-7H,1-4H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.57609  SlogP: 4.01456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130784  Sterimol/B1: 2.13195  Sterimol/B2: 2.27541  Sterimol/B3: 5.73012
  Sterimol/B4: 6.45758  Sterimol/L: 13.9002 
 
 Surface and Volume Properties
  Accessible surface: 480.882  Positive charged surface: 274.215  Negative charged surface: 206.666  Volume: 254
  Hydrophobic surface: 429.741  Hydrophilic surface: 51.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.