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NCID-ZINC04522250

 MMsINC code: MMs02389046
Type: Neutral
Formula: C10H13NO4S2
SMILES:   S(=O)(=O)(NC(C(O)=O)CS)Cc1ccccc1
InChI:   InChI=1/C10H13NO4S2/c12-10(13)9(6-16)11-17(14,15)7-8-4-2-1-3-5-8/h1-5,9,11,16H,6-7H2,(H,12,13)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=35.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.349 g/mol  logS: -2.1512  SlogP: 0.7554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12163  Sterimol/B1: 3.20684  Sterimol/B2: 4.27975  Sterimol/B3: 4.50693
  Sterimol/B4: 4.51147  Sterimol/L: 13.3128 
 
 Surface and Volume Properties
  Accessible surface: 463.95  Positive charged surface: 249.844  Negative charged surface: 214.106  Volume: 230.875
  Hydrophobic surface: 273.724  Hydrophilic surface: 190.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02389047
NCID-ZINC04522250