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ENAMINE-ZINC06654684

 MMsINC code: MMs01694509
Type: Neutral
Formula: C16H16N2O2S2
SMILES:   S1C=C(N2C1=NC(=CC2=O)CSCc1cc(OC)ccc1)C
InChI:   InChI=1/C16H16N2O2S2/c1-11-8-22-16-17-13(7-15(19)18(11)16)10-21-9-12-4-3-5-14(6-12)20-2/h3-8H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.448 g/mol  logS: -4.61602  SlogP: 3.885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717641  Sterimol/B1: 3.12181  Sterimol/B2: 4.09309  Sterimol/B3: 4.17953
  Sterimol/B4: 5.5536  Sterimol/L: 18.0066 
 
 Surface and Volume Properties
  Accessible surface: 584.852  Positive charged surface: 338.288  Negative charged surface: 246.564  Volume: 301
  Hydrophobic surface: 427.263  Hydrophilic surface: 157.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.