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PUBCHEM-ZINC04517807

 MMsINC code: MMs03127450
Type: Neutral
Formula: C10H11ClN2O6S
SMILES:   Clc1cc(S(=O)(=O)NC(C(O)=O)C)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C10H11ClN2O6S/c1-5-3-8(13(16)17)9(4-7(5)11)20(18,19)12-6(2)10(14)15/h3-4,6,12H,1-2H3,(H,14,15)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.725 g/mol  logS: -3.2309  SlogP: 1.30802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230573  Sterimol/B1: 3.56225  Sterimol/B2: 4.80794  Sterimol/B3: 5.14748
  Sterimol/B4: 5.83809  Sterimol/L: 12.6026 
 
 Surface and Volume Properties
  Accessible surface: 472.264  Positive charged surface: 197.485  Negative charged surface: 274.78  Volume: 243.375
  Hydrophobic surface: 249.905  Hydrophilic surface: 222.359
 
 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


MMs03127451
PUBCHEM-ZINC04517807