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MAYBRIDGE-ZINC04350486

 MMsINC code: MMs02170459
Type: Neutral
Formula: C13H13ClN2O5S3
SMILES:   Clc1ccc(S(=O)(=O)c2csc(S(=O)(=O)NNC(=O)C)c2C)cc1
InChI:   InChI=1/C13H13ClN2O5S3/c1-8-12(23(18,19)11-5-3-10(14)4-6-11)7-22-13(8)24(20,21)16-15-9(2)17/h3-7,16H,1-2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=113.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.907 g/mol  logS: -4.62167  SlogP: 1.87212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106619  Sterimol/B1: 3.05807  Sterimol/B2: 3.13882  Sterimol/B3: 6.03178
  Sterimol/B4: 6.18776  Sterimol/L: 16.6267 
 
 Surface and Volume Properties
  Accessible surface: 568.298  Positive charged surface: 203.419  Negative charged surface: 364.879  Volume: 310.25
  Hydrophobic surface: 382.913  Hydrophilic surface: 185.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.