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ENAMINE-ZINC06582344

 MMsINC code: MMs01677147
Type: Neutral
Formula: C22H20N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)\C=C\c1ncccc1)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C22H20N2O4S/c25-22(26)14-10-17-8-12-21(13-9-17)29(27,28)24-20-6-3-4-18(16-20)7-11-19-5-1-2-15-23-19/h1-9,11-13,15-16,24H,10,14H2,(H,25,26)/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -4.10157  SlogP: 4.06997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094667  Sterimol/B1: 3.60989  Sterimol/B2: 3.9513  Sterimol/B3: 4.70452
  Sterimol/B4: 8.4555  Sterimol/L: 18.4779 
 
 Surface and Volume Properties
  Accessible surface: 694.94  Positive charged surface: 384.72  Negative charged surface: 310.219  Volume: 377.125
  Hydrophobic surface: 500.845  Hydrophilic surface: 194.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01677148
ENAMINE-ZINC06582344