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CHEMBLOCK-ZINC04623095

 MMsINC code: MMs00563494
Type: Ionized
Formula: C9H10NO4S-
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)/p-1

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Potential Energy
Epot(MMFF94)=38.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -1.32662  SlogP: 0.65437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827416  Sterimol/B1: 2.88849  Sterimol/B2: 2.9055  Sterimol/B3: 3.18906
  Sterimol/B4: 6.40645  Sterimol/L: 10.9789 
 
 Surface and Volume Properties
  Accessible surface: 376.428  Positive charged surface: 203.896  Negative charged surface: 172.532  Volume: 185.875
  Hydrophobic surface: 206.038  Hydrophilic surface: 170.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00563493
CHEMBLOCK-ZINC04623095