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CHEMBLOCK-ZINC04126539

 MMsINC code: MMs00542909
Type: Neutral
Formula: C15H12ClN3O4S2
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1c2nsnc2ccc1)CC(O)=O
InChI:   InChI=1/C15H12ClN3O4S2/c16-10-6-4-9(5-7-10)12(8-14(20)21)19-25(22,23)13-3-1-2-11-15(13)18-24-17-11/h1-7,12,19H,8H2,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=31.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.863 g/mol  logS: -4.11256  SlogP: 2.9345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161091  Sterimol/B1: 2.36363  Sterimol/B2: 2.70883  Sterimol/B3: 5.61642
  Sterimol/B4: 7.47744  Sterimol/L: 15.6553 
 
 Surface and Volume Properties
  Accessible surface: 547.093  Positive charged surface: 273.546  Negative charged surface: 273.548  Volume: 313.375
  Hydrophobic surface: 329.358  Hydrophilic surface: 217.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00542910
CHEMBLOCK-ZINC04126539