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IFLAB-ZINC04305496

 MMsINC code: MMs02038453
Type: Neutral
Formula: C22H22N2O2S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H22N2O2S/c1-26-18-8-4-7-17(14-18)22(25)23-15-20(21-10-5-13-27-21)24-12-11-16-6-2-3-9-19(16)24/h2-10,13-14,20H,11-12,15H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -5.06158  SlogP: 4.38597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958333  Sterimol/B1: 4.01821  Sterimol/B2: 4.06463  Sterimol/B3: 5.6967
  Sterimol/B4: 7.56164  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 627.287  Positive charged surface: 387.831  Negative charged surface: 239.456  Volume: 365
  Hydrophobic surface: 579.396  Hydrophilic surface: 47.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.