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COMGENEX-ZINC06801952

 MMsINC code: MMs01211370
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(NCC1N(CCc2c1cc(OC)c(OC)c2)CC=C)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-4-11-23-12-10-16-13-20(26-2)21(27-3)14-18(16)19(23)15-22-28(24,25)17-8-6-5-7-9-17/h4-9,13-14,19,22H,1,10-12,15H2,2-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.66951  SlogP: 2.86297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112995  Sterimol/B1: 3.31656  Sterimol/B2: 5.0344  Sterimol/B3: 6.01548
  Sterimol/B4: 6.26694  Sterimol/L: 17.12 
 
 Surface and Volume Properties
  Accessible surface: 635.555  Positive charged surface: 437.035  Negative charged surface: 198.521  Volume: 383.25
  Hydrophobic surface: 513.117  Hydrophilic surface: 122.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01211371
COMGENEX-ZINC06801952