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CHEMBRIDGE-ZINC00209323

 MMsINC code: MMs00595879
Type: Neutral
Formula: C17H16N2O2S
SMILES:   S(Cc1ccc(OC)cc1)C1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C17H16N2O2S/c1-19-16(20)14-5-3-4-6-15(14)18-17(19)22-11-12-7-9-13(21-2)10-8-12/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -4.95158  SlogP: 3.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456561  Sterimol/B1: 2.16527  Sterimol/B2: 3.2921  Sterimol/B3: 4.08663
  Sterimol/B4: 8.23478  Sterimol/L: 18.1628 
 
 Surface and Volume Properties
  Accessible surface: 555.142  Positive charged surface: 364.115  Negative charged surface: 191.028  Volume: 295
  Hydrophobic surface: 475.769  Hydrophilic surface: 79.373
 
 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.