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PUBCHEM-ZINC03645839

 MMsINC code: MMs03032747
Type: Neutral
Formula: C22H18N2O2S
SMILES:   s1cc(cc1)C1N(C(=O)c2n(c3c(c12)cccc3)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H18N2O2S/c1-23-18-6-4-3-5-17(18)19-20(14-11-12-27-13-14)24(22(25)21(19)23)15-7-9-16(26-2)10-8-15/h3-13,20H,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -5.18014  SlogP: 5.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048546  Sterimol/B1: 2.04934  Sterimol/B2: 3.32856  Sterimol/B3: 4.53587
  Sterimol/B4: 9.33434  Sterimol/L: 17.6988 
 
 Surface and Volume Properties
  Accessible surface: 601.237  Positive charged surface: 351.945  Negative charged surface: 245.108  Volume: 351
  Hydrophobic surface: 559.299  Hydrophilic surface: 41.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.