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PUBCHEM-ZINC01126144

 MMsINC code: MMs02775504
Type: Neutral
Formula: C22H22N2O2S
SMILES:   S=C(Nc1cc(ccc1O)C(C)C)NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H22N2O2S/c1-14(2)16-10-11-20(25)19(12-16)23-22(27)24-21(26)13-17-8-5-7-15-6-3-4-9-18(15)17/h3-12,14,25H,13H2,1-2H3,(H2,23,24,26,27)

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Potential Energy
Epot(MMFF94)=152.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -7.90012  SlogP: 4.72447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750707  Sterimol/B1: 2.68831  Sterimol/B2: 3.09821  Sterimol/B3: 5.87868
  Sterimol/B4: 7.46697  Sterimol/L: 16.6837 
 
 Surface and Volume Properties
  Accessible surface: 651.148  Positive charged surface: 388.964  Negative charged surface: 254.248  Volume: 364.5
  Hydrophobic surface: 469.037  Hydrophilic surface: 182.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.