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NCID-ZINC01712070

 MMsINC code: MMs02338902
Type: Neutral
Formula: C7H6ClNO5S
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)

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Potential Energy
Epot(MMFF94)=30.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.646 g/mol  logS: -1.85952  SlogP: 0.3014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291679  Sterimol/B1: 2.49187  Sterimol/B2: 3.30382  Sterimol/B3: 4.50409
  Sterimol/B4: 5.38351  Sterimol/L: 11.7119 
 
 Surface and Volume Properties
  Accessible surface: 382.715  Positive charged surface: 152.396  Negative charged surface: 230.32  Volume: 174.75
  Hydrophobic surface: 145.472  Hydrophilic surface: 237.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs02338903
NCID-ZINC01712070