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CHEMDIV-ZINC06916850

 MMsINC code: MMs01061578
Type: Neutral
Formula: C13H17NO6S2
SMILES:   s1ccc(S(=O)(=O)N2CCC3(OCCO3)CC2)c1C(OC)=O
InChI:   InChI=1/C13H17NO6S2/c1-18-12(15)11-10(2-9-21-11)22(16,17)14-5-3-13(4-6-14)19-7-8-20-13/h2,9H,3-8H2,1H3

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Potential Energy
Epot(MMFF94)=34.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.412 g/mol  logS: -2.5293  SlogP: 1.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702564  Sterimol/B1: 2.50762  Sterimol/B2: 3.36428  Sterimol/B3: 3.68024
  Sterimol/B4: 6.9756  Sterimol/L: 16.8926 
 
 Surface and Volume Properties
  Accessible surface: 535.291  Positive charged surface: 358.553  Negative charged surface: 176.738  Volume: 286.125
  Hydrophobic surface: 445.966  Hydrophilic surface: 89.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.