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PUBCHEM-ZINC04952664

 MMsINC code: MMs03185859
Type: Ionized
Formula: C10H11O7S3-
SMILES:   S(=O)(=O)(C1S(=O)(=O)CCC1S(=O)(=O)[O-])c1ccccc1
InChI:   InChI=1/C10H12O7S3/c11-18(12)7-6-9(20(15,16)17)10(18)19(13,14)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16,17)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.10695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.389 g/mol  logS: -1.96015  SlogP: -0.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159153  Sterimol/B1: 4.04049  Sterimol/B2: 4.10644  Sterimol/B3: 4.35378
  Sterimol/B4: 4.76871  Sterimol/L: 13.2339 
 
 Surface and Volume Properties
  Accessible surface: 448.121  Positive charged surface: 180.322  Negative charged surface: 267.799  Volume: 244.5
  Hydrophobic surface: 258.785  Hydrophilic surface: 189.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03185858
PUBCHEM-ZINC04952664