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NCID-ZINC01712070

 MMsINC code: MMs02338903
Type: Ionized
Formula: C7H4ClNO5S-2
SMILES:   Clc1cc(C(=O)[O-])c(N)c(S(=O)(=O)[O-])c1
InChI:   InChI=1/C7H6ClNO5S/c8-3-1-4(7(10)11)6(9)5(2-3)15(12,13)14/h1-2H,9H2,(H,10,11)(H,12,13,14)/p-2

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Potential Energy
Epot(MMFF94)=42.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.63 g/mol  logS: -2.19149  SlogP: -0.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380779  Sterimol/B1: 3.04506  Sterimol/B2: 3.04552  Sterimol/B3: 4.58149
  Sterimol/B4: 5.35395  Sterimol/L: 10.6387 
 
 Surface and Volume Properties
  Accessible surface: 366.517  Positive charged surface: 92.0121  Negative charged surface: 274.505  Volume: 172.125
  Hydrophobic surface: 143.869  Hydrophilic surface: 222.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 5  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:


MMs02338902
NCID-ZINC01712070