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ENAMINE-ZINC03567089

 MMsINC code: MMs01512031
Type: Neutral
Formula: C18H20N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)\C=C\c1cc(OC)ccc1OC
InChI:   InChI=1/C18H20N2O5S/c1-24-15-6-9-17(25-2)14(11-15)5-10-18(21)20-12-13-3-7-16(8-4-13)26(19,22)23/h3-11H,12H2,1-2H3,(H,20,21)(H2,19,22,23)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -4.1321  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248619  Sterimol/B1: 2.54668  Sterimol/B2: 3.61717  Sterimol/B3: 3.61808
  Sterimol/B4: 9.32325  Sterimol/L: 19.3663 
 
 Surface and Volume Properties
  Accessible surface: 662.689  Positive charged surface: 416.523  Negative charged surface: 246.166  Volume: 340.5
  Hydrophobic surface: 460.783  Hydrophilic surface: 201.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01512032
ENAMINE-ZINC03567089