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ASINEX-ZINC00811629

 MMsINC code: MMs00175596
Type: Neutral
Formula: C17H14Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C17H14Cl2N2O4S/c18-11-5-6-13(19)16(8-11)26(24,25)21-15(17(22)23)7-10-9-20-14-4-2-1-3-12(10)14/h1-6,8-9,15,20-21H,7H2,(H,22,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.281 g/mol  logS: -4.80655  SlogP: 3.44887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109784  Sterimol/B1: 2.61628  Sterimol/B2: 2.99559  Sterimol/B3: 4.67463
  Sterimol/B4: 6.84226  Sterimol/L: 15.0269 
 
 Surface and Volume Properties
  Accessible surface: 568.171  Positive charged surface: 255.604  Negative charged surface: 309.952  Volume: 330.25
  Hydrophobic surface: 402.995  Hydrophilic surface: 165.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00175597
ASINEX-ZINC00811629