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ENAMINE-ZINC03236070

 MMsINC code: MMs01321935
Type: Neutral
Formula: C15H15NO5S3
SMILES:   s1c(ccc1S(=O)(=O)N1CCOCC1)/C(=C/c1sccc1)/C(O)=O
InChI:   InChI=1/C15H15NO5S3/c17-15(18)12(10-11-2-1-9-22-11)13-3-4-14(23-13)24(19,20)16-5-7-21-8-6-16/h1-4,9-10H,5-8H2,(H,17,18)/b12-10-

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Potential Energy
Epot(MMFF94)=90.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.485 g/mol  logS: -3.76723  SlogP: 2.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731785  Sterimol/B1: 3.87192  Sterimol/B2: 3.8781  Sterimol/B3: 4.85493
  Sterimol/B4: 5.27478  Sterimol/L: 17.5102 
 
 Surface and Volume Properties
  Accessible surface: 591.427  Positive charged surface: 333.719  Negative charged surface: 257.708  Volume: 315.125
  Hydrophobic surface: 449.674  Hydrophilic surface: 141.753
 
 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


MMs01321936
ENAMINE-ZINC03236070