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PUBCHEM-ZINC06424952

 MMsINC code: MMs03724559
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(C=1N(OCc2ccccc2)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H22N2O3S/c1-4-18-19(24)22-21(25)23(26-13-16-8-6-5-7-9-16)20(18)27-17-11-14(2)10-15(3)12-17/h5-12H,4,13H2,1-3H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.98003  SlogP: 4.96714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296487  Sterimol/B1: 2.15254  Sterimol/B2: 4.52704  Sterimol/B3: 7.14375
  Sterimol/B4: 7.45073  Sterimol/L: 14.3995 
 
 Surface and Volume Properties
  Accessible surface: 629.74  Positive charged surface: 371.514  Negative charged surface: 258.227  Volume: 365.25
  Hydrophobic surface: 483.866  Hydrophilic surface: 145.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.