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COMGENEX-ZINC06868978

 MMsINC code: MMs01217415
Type: Tautomer
Formula: C20H24N2O3S
SMILES:   s1cccc1C(=O)NCC1N(CCc2c1cc(OC)c(OC)c2)CC=C
InChI:   InChI=1/C20H24N2O3S/c1-4-8-22-9-7-14-11-17(24-2)18(25-3)12-15(14)16(22)13-21-20(23)19-6-5-10-26-19/h4-6,10-12,16H,1,7-9,13H2,2-3H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -3.78433  SlogP: 3.37597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320468  Sterimol/B1: 3.02328  Sterimol/B2: 5.66285  Sterimol/B3: 5.94205
  Sterimol/B4: 6.92447  Sterimol/L: 13.7447 
 
 Surface and Volume Properties
  Accessible surface: 629.892  Positive charged surface: 417.21  Negative charged surface: 212.682  Volume: 357.75
  Hydrophobic surface: 532.273  Hydrophilic surface: 97.619
 
 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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Parent related molecule:


MMs01217414
COMGENEX-ZINC06868978