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ENAMINE-ZINC03434768

 MMsINC code: MMs01439936
Type: Neutral
Formula: C19H21NO6S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1cc(cc(OC)c1OC)\C=C\C(O)=O
InChI:   InChI=1/C19H21NO6S/c1-13(15-7-5-4-6-8-15)20-27(23,24)17-12-14(9-10-18(21)22)11-16(25-2)19(17)26-3/h4-13,20H,1-3H3,(H,21,22)/b10-9+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.444 g/mol  logS: -3.89395  SlogP: 2.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267762  Sterimol/B1: 2.30712  Sterimol/B2: 4.19278  Sterimol/B3: 6.55583
  Sterimol/B4: 8.20418  Sterimol/L: 16.0404 
 
 Surface and Volume Properties
  Accessible surface: 637.537  Positive charged surface: 392.023  Negative charged surface: 245.514  Volume: 352.25
  Hydrophobic surface: 451.071  Hydrophilic surface: 186.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01439937
ENAMINE-ZINC03434768