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NCID-ZINC01689572

 MMsINC code: MMs02322042
Type: Neutral
Formula: C8H9NO4S2
SMILES:   S(O)(=O)(=O)c1ccc(NC(SC)=O)cc1
InChI:   InChI=1/C8H9NO4S2/c1-14-8(10)9-6-2-4-7(5-3-6)15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=20.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.295 g/mol  logS: -2.68488  SlogP: 1.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304502  Sterimol/B1: 2.81598  Sterimol/B2: 2.95161  Sterimol/B3: 3.17067
  Sterimol/B4: 4.78429  Sterimol/L: 14.6894 
 
 Surface and Volume Properties
  Accessible surface: 425.896  Positive charged surface: 192.054  Negative charged surface: 233.842  Volume: 195
  Hydrophobic surface: 214.52  Hydrophilic surface: 211.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02322043
NCID-ZINC01689572