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ENAMINE-ZINC06931806

 MMsINC code: MMs01712723
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C22H28N2O4S/c1-16-7-4-5-10-21(16)23-22(25)17-8-6-9-20(15-17)29(26,27)24(2)18-11-13-19(28-3)14-12-18/h6,8-9,11-16,21H,4-5,7,10H2,1-3H3,(H,23,25)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.99172  SlogP: 3.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687571  Sterimol/B1: 2.35085  Sterimol/B2: 2.49976  Sterimol/B3: 6.03669
  Sterimol/B4: 6.47703  Sterimol/L: 20.0568 
 
 Surface and Volume Properties
  Accessible surface: 689.478  Positive charged surface: 462.661  Negative charged surface: 226.817  Volume: 396.375
  Hydrophobic surface: 582.825  Hydrophilic surface: 106.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.