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CHEMDIV-ZINC06916780

MMsINC code: MMs01061562

Type: Neutral
Formula: C13H12ClNO4S2
SMILES:   Clc1cc(NS(=O)(=O)c2ccsc2C(OC)=O)c(cc1)C
InChI:   InChI=1/C13H12ClNO4S2/c1-8-3-4-9(14)7-10(8)15-21(17,18)11-5-6-20-12(11)13(16)19-2/h3-7,15H,1-2H3

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Potential Energy
Epot(MMFF94)=50.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.827 g/mol  logS: -4.12988  SlogP: 3.29732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194088  Sterimol/B1: 2.22567  Sterimol/B2: 3.83914  Sterimol/B3: 4.48331
  Sterimol/B4: 8.27676  Sterimol/L: 12.4883 
 
 Surface and Volume Properties
  Accessible surface: 509.855  Positive charged surface: 244.56  Negative charged surface: 265.294  Volume: 277.25
  Hydrophobic surface: 423.065  Hydrophilic surface: 86.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.