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PUBCHEM-ZINC00273270

 MMsINC code: MMs02648800
Type: Neutral
Formula: C16H16N2OS
SMILES:   s1c2c(nc1C(O)c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C16H16N2OS/c1-18(2)12-9-7-11(8-10-12)15(19)16-17-13-5-3-4-6-14(13)20-16/h3-10,15,19H,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -3.36814  SlogP: 3.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136376  Sterimol/B1: 2.49816  Sterimol/B2: 3.48861  Sterimol/B3: 4.83655
  Sterimol/B4: 6.62461  Sterimol/L: 15.2037 
 
 Surface and Volume Properties
  Accessible surface: 518.156  Positive charged surface: 330.504  Negative charged surface: 187.652  Volume: 276.375
  Hydrophobic surface: 459.412  Hydrophilic surface: 58.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.