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PUBCHEM-ZINC05787333

 MMsINC code: MMs03385421
Type: Neutral
Formula: C14H17NO6S2
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC1CCS(=O)(=O)C1)=O
InChI:   InChI=1/C14H17NO6S2/c16-11(12-2-1-6-22-12)3-4-14(18)21-8-13(17)15-10-5-7-23(19,20)9-10/h1-2,6,10H,3-5,7-9H2,(H,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.423 g/mol  logS: -2.30282  SlogP: 0.5575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194587  Sterimol/B1: 3.17494  Sterimol/B2: 3.60501  Sterimol/B3: 3.78794
  Sterimol/B4: 3.9583  Sterimol/L: 20.6283 
 
 Surface and Volume Properties
  Accessible surface: 600.941  Positive charged surface: 321.613  Negative charged surface: 279.329  Volume: 299
  Hydrophobic surface: 405.484  Hydrophilic surface: 195.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.