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COMGENEX-ZINC04520011

 MMsINC code: MMs01144686
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C22H26N2O4S/c1-15(25)24-18(21(26)23-12-11-16-7-5-4-6-8-16)14-29-22(24)17-9-10-19(27-2)20(13-17)28-3/h4-10,13,18,22H,11-12,14H2,1-3H3,(H,23,26)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.55653  SlogP: 3.12067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599589  Sterimol/B1: 2.16468  Sterimol/B2: 3.96261  Sterimol/B3: 6.32014
  Sterimol/B4: 6.71206  Sterimol/L: 20.7557 
 
 Surface and Volume Properties
  Accessible surface: 712.111  Positive charged surface: 482.494  Negative charged surface: 229.617  Volume: 396.25
  Hydrophobic surface: 600.174  Hydrophilic surface: 111.937
 
 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.