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CHEMBRIDGE-ZINC00432506

 MMsINC code: MMs00613029
Type: Tautomer
Formula: C17H20N2O2S
SMILES:   S1C2C(CCCCC2)=C(C(=O)Nc2ccccc2OC)C1=N
InChI:   InChI=1/C17H20N2O2S/c1-21-13-9-6-5-8-12(13)19-17(20)15-11-7-3-2-4-10-14(11)22-16(15)18/h5-6,8-9,14,18H,2-4,7,10H2,1H3,(H,19,20)/b18-16+/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -5.35588  SlogP: 3.98707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104072  Sterimol/B1: 2.63588  Sterimol/B2: 2.71217  Sterimol/B3: 5.72429
  Sterimol/B4: 6.92021  Sterimol/L: 13.9467 
 
 Surface and Volume Properties
  Accessible surface: 531.716  Positive charged surface: 345.252  Negative charged surface: 186.464  Volume: 299
  Hydrophobic surface: 402.639  Hydrophilic surface: 129.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00613027
CHEMBRIDGE-ZINC00432506