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CHEMBLOCK-ZINC04623095

 MMsINC code: MMs00563493
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(O)(=O)(=O)c1c2c(NCCC2)c(O)cc1
InChI:   InChI=1/C9H11NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h3-4,10-11H,1-2,5H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=69.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.2551  SlogP: 0.43127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089392  Sterimol/B1: 2.52223  Sterimol/B2: 3.1237  Sterimol/B3: 3.13477
  Sterimol/B4: 6.81006  Sterimol/L: 11.0451 
 
 Surface and Volume Properties
  Accessible surface: 387.32  Positive charged surface: 236.964  Negative charged surface: 150.356  Volume: 185.875
  Hydrophobic surface: 197.022  Hydrophilic surface: 190.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00563494
CHEMBLOCK-ZINC04623095