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IFLAB-ZINC04942554

 MMsINC code: MMs02069657
Type: Neutral
Formula: C11H15NO6S3
SMILES:   S(=O)(=O)(C)c1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1
InChI:   InChI=1/C11H15NO6S3/c1-19(13,14)10-3-2-4-11(7-10)21(17,18)12-9-5-6-20(15,16)8-9/h2-4,7,9,12H,5-6,8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.44 g/mol  logS: -1.82533  SlogP: -0.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16657  Sterimol/B1: 2.91918  Sterimol/B2: 3.55857  Sterimol/B3: 4.57612
  Sterimol/B4: 6.7805  Sterimol/L: 14.0246 
 
 Surface and Volume Properties
  Accessible surface: 512.555  Positive charged surface: 233.756  Negative charged surface: 278.799  Volume: 271.875
  Hydrophobic surface: 295.529  Hydrophilic surface: 217.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.