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PUBCHEM-ZINC05882120

 MMsINC code: MMs03426914
Type: Neutral
Formula: C14H16N2OS
SMILES:   S(C(C)C)C=1NC(=O)C=C(N=1)Cc1ccccc1
InChI:   InChI=1/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.49703  SlogP: 2.74037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137259  Sterimol/B1: 2.63755  Sterimol/B2: 3.27825  Sterimol/B3: 4.33624
  Sterimol/B4: 7.87672  Sterimol/L: 13.208 
 
 Surface and Volume Properties
  Accessible surface: 480.568  Positive charged surface: 280.243  Negative charged surface: 200.325  Volume: 255.75
  Hydrophobic surface: 326.849  Hydrophilic surface: 153.719
 
 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.