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PUBCHEM-ZINC01050232

 MMsINC code: MMs02760995
Type: Neutral
Formula: C22H21N3O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(Cc1ccc(OC)cc1)CCc1ccccc1
InChI:   InChI=1/C22H21N3O3S2/c1-28-19-12-10-18(11-13-19)16-25(15-14-17-6-3-2-4-7-17)30(26,27)21-9-5-8-20-22(21)24-29-23-20/h2-13H,14-16H2,1H3

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Potential Energy
Epot(MMFF94)=98.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.56 g/mol  logS: -5.45584  SlogP: 4.39987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689387  Sterimol/B1: 3.73594  Sterimol/B2: 3.84983  Sterimol/B3: 6.85231
  Sterimol/B4: 7.83378  Sterimol/L: 16.6816 
 
 Surface and Volume Properties
  Accessible surface: 650.772  Positive charged surface: 389.896  Negative charged surface: 260.876  Volume: 393.875
  Hydrophobic surface: 509.512  Hydrophilic surface: 141.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.