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MAYBRIDGE-ZINC04343475

 MMsINC code: MMs02169449
Type: Neutral
Formula: C19H21NO4S2
SMILES:   S(c1ccccc1C(O)=O)c1ccccc1S(=O)(=O)NC1CCCCC1
InChI:   InChI=1/C19H21NO4S2/c21-19(22)15-10-4-5-11-16(15)25-17-12-6-7-13-18(17)26(23,24)20-14-8-2-1-3-9-14/h4-7,10-14,20H,1-3,8-9H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.512 g/mol  logS: -5.50866  SlogP: 4.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104144  Sterimol/B1: 3.95443  Sterimol/B2: 4.32789  Sterimol/B3: 5.92826
  Sterimol/B4: 6.44653  Sterimol/L: 16.14 
 
 Surface and Volume Properties
  Accessible surface: 600.485  Positive charged surface: 366.67  Negative charged surface: 233.815  Volume: 350.375
  Hydrophobic surface: 450.442  Hydrophilic surface: 150.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02169450
MAYBRIDGE-ZINC04343475