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NCID-ZINC01585836

 MMsINC code: MMs02242120
Type: Neutral
Formula: C10H14N2O6S3
SMILES:   S(=O)(=O)(NCCSS(O)(=O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C10H14N2O6S3/c1-8(13)12-9-2-4-10(5-3-9)20(14,15)11-6-7-19-21(16,17)18/h2-5,11H,6-7H2,1H3,(H,12,13)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=10.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.428 g/mol  logS: -2.55666  SlogP: -0.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056748  Sterimol/B1: 3.60272  Sterimol/B2: 3.98877  Sterimol/B3: 4.40976
  Sterimol/B4: 6.13684  Sterimol/L: 17.0907 
 
 Surface and Volume Properties
  Accessible surface: 539.113  Positive charged surface: 260.804  Negative charged surface: 278.309  Volume: 270.125
  Hydrophobic surface: 250.453  Hydrophilic surface: 288.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02242121
NCID-ZINC01585836