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MAYBRIDGE-ZINC01026567

 MMsINC code: MMs02148547
Type: Neutral
Formula: C13H13ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)NNc2c(csc2C(OC)=O)C)cc1
InChI:   InChI=1/C13H13ClN2O4S2/c1-8-7-21-12(13(17)20-2)11(8)15-16-22(18,19)10-5-3-9(14)4-6-10/h3-7,15-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.842 g/mol  logS: -4.10981  SlogP: 2.80192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099348  Sterimol/B1: 2.42615  Sterimol/B2: 3.58393  Sterimol/B3: 3.68845
  Sterimol/B4: 8.77574  Sterimol/L: 14.0385 
 
 Surface and Volume Properties
  Accessible surface: 547.363  Positive charged surface: 258.027  Negative charged surface: 289.336  Volume: 287
  Hydrophobic surface: 440.643  Hydrophilic surface: 106.72
 
 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: no related molecules available.