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MAYBRIDGE-ZINC03881284

 MMsINC code: MMs02162385
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)c1C(O)=O
InChI:   InChI=1/C16H18N2O4S2/c19-16(20)15-14(8-11-23-15)24(21,22)17-12-6-2-3-7-13(12)18-9-4-1-5-10-18/h2-3,6-8,11,17H,1,4-5,9-10H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=97.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -3.50435  SlogP: 3.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139668  Sterimol/B1: 2.71363  Sterimol/B2: 2.79541  Sterimol/B3: 5.17859
  Sterimol/B4: 8.03938  Sterimol/L: 14.478 
 
 Surface and Volume Properties
  Accessible surface: 557.622  Positive charged surface: 315.244  Negative charged surface: 242.378  Volume: 314.75
  Hydrophobic surface: 408.379  Hydrophilic surface: 149.243
 
 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


MMs02162386
MAYBRIDGE-ZINC03881284