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NCID-ZINC01764629

 MMsINC code: MMs02369080
Type: Ionized
Formula: C7H8NO5S2-
SMILES:   S(=O)([O-])(=[NH])CS(Oc1ccccc1)(=O)=O
InChI:   InChI=1/C7H8NO5S2/c8-14(9,10)6-15(11,12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H-,8,9,10)/q-1

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Potential Energy
Epot(MMFF94)=15.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.275 g/mol  logS: -1.58533  SlogP: -0.0346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159797  Sterimol/B1: 2.82912  Sterimol/B2: 3.2905  Sterimol/B3: 4.19075
  Sterimol/B4: 4.71356  Sterimol/L: 11.7578 
 
 Surface and Volume Properties
  Accessible surface: 401.02  Positive charged surface: 161.041  Negative charged surface: 239.98  Volume: 186.375
  Hydrophobic surface: 231.037  Hydrophilic surface: 169.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02369079
NCID-ZINC01764629