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NCID-ZINC01692353

 MMsINC code: MMs02324101
Type: Ionized
Formula: C15H13Cl2O5S-
SMILES:   Clc1cc(cc(S(=O)(=O)[O-])c1O)C(C)(C)c1cc(Cl)c(O)cc1
InChI:   InChI=1/C15H14Cl2O5S/c1-15(2,8-3-4-12(18)10(16)5-8)9-6-11(17)14(19)13(7-9)23(20,21)22/h3-7,18-19H,1-2H3,(H,20,21,22)/p-1

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Potential Energy
Epot(MMFF94)=57.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.236 g/mol  logS: -5.39797  SlogP: 3.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211637  Sterimol/B1: 2.46062  Sterimol/B2: 3.02546  Sterimol/B3: 6.42512
  Sterimol/B4: 6.87049  Sterimol/L: 14.1339 
 
 Surface and Volume Properties
  Accessible surface: 535.869  Positive charged surface: 195.894  Negative charged surface: 339.975  Volume: 299.125
  Hydrophobic surface: 337.603  Hydrophilic surface: 198.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02324100
NCID-ZINC01692353