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ENAMINE-ZINC03236069

 MMsINC code: MMs01321933
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)=106.128 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: 0.0997352  Sterimol/B1: 2.66492  Sterimol/B2: 3.90823  Sterimol/B3: 4.2206
  Sterimol/B4: 8.69888  Sterimol/L: 15.0203 
 
 Surface and Volume Properties
  Accessible surface: 571.356  Positive charged surface: 332.743  Negative charged surface: 238.613  Volume: 314.25
  Hydrophobic surface: 410.166  Hydrophilic surface: 161.19
 
 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


MMs01321934
ENAMINE-ZINC03236069