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CHEMDIV-ZINC06919226

 MMsINC code: MMs01062783
Type: Neutral
Formula: C13H11ClO4S
SMILES:   Clc1ccc(cc1)CS(=O)Cc1oc(cc1)C(O)=O
InChI:   InChI=1/C13H11ClO4S/c14-10-3-1-9(2-4-10)7-19(17)8-11-5-6-12(18-11)13(15)16/h1-6H,7-8H2,(H,15,16)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=45.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.746 g/mol  logS: -3.99517  SlogP: 3.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712408  Sterimol/B1: 3.04894  Sterimol/B2: 3.0695  Sterimol/B3: 4.35756
  Sterimol/B4: 5.30262  Sterimol/L: 16.7355 
 
 Surface and Volume Properties
  Accessible surface: 513.643  Positive charged surface: 260.722  Negative charged surface: 252.922  Volume: 251.125
  Hydrophobic surface: 371.401  Hydrophilic surface: 142.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01062784
CHEMDIV-ZINC06919226