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MAYBRIDGE-ZINC00116295

 MMsINC code: MMs02134328
Type: Neutral
Formula: C11H8ClNO4S2
SMILES:   Clc1ccc(NS(=O)(=O)c2ccsc2C(O)=O)cc1
InChI:   InChI=1/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)

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Potential Energy
Epot(MMFF94)=31.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.773 g/mol  logS: -3.55708  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302339  Sterimol/B1: 2.72253  Sterimol/B2: 4.00087  Sterimol/B3: 4.55771
  Sterimol/B4: 6.28075  Sterimol/L: 12.1474 
 
 Surface and Volume Properties
  Accessible surface: 463.158  Positive charged surface: 174.71  Negative charged surface: 288.448  Volume: 239.875
  Hydrophobic surface: 316.341  Hydrophilic surface: 146.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02134329
MAYBRIDGE-ZINC00116295