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IFLAB-ZINC04134540

 MMsINC code: MMs02019446
Type: Neutral
Formula: C15H13ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(O)=O)c2ccccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C15H13ClN2O6S/c16-12-7-6-11(8-14(12)18(21)22)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.796 g/mol  logS: -4.39304  SlogP: 2.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338562  Sterimol/B1: 2.3159  Sterimol/B2: 3.60883  Sterimol/B3: 6.45698
  Sterimol/B4: 7.72987  Sterimol/L: 12.6387 
 
 Surface and Volume Properties
  Accessible surface: 550.56  Positive charged surface: 223.96  Negative charged surface: 326.6  Volume: 305.625
  Hydrophobic surface: 331.155  Hydrophilic surface: 219.405
 
 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


MMs02019447
IFLAB-ZINC04134540