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ASINEX-ZINC00813984

 MMsINC code: MMs00177333
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C22H28N2O4S/c1-16-15-20(9-10-21(16)28-3)29(26,27)24-13-11-19(12-14-24)22(25)23-17(2)18-7-5-4-6-8-18/h4-10,15,17,19H,11-14H2,1-3H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.08583  SlogP: 3.37722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120877  Sterimol/B1: 2.11715  Sterimol/B2: 3.68345  Sterimol/B3: 6.70732
  Sterimol/B4: 7.26761  Sterimol/L: 18.2423 
 
 Surface and Volume Properties
  Accessible surface: 699.243  Positive charged surface: 455.686  Negative charged surface: 243.557  Volume: 398.625
  Hydrophobic surface: 587.669  Hydrophilic surface: 111.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.