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NIH-ZINC04001760

 MMsINC code: MMs02526555
Type: Neutral
Formula: C13H9Cl2NO5S
SMILES:   Clc1cc(S(=O)(=O)Nc2cc(O)c(cc2)C(O)=O)ccc1Cl
InChI:   InChI=1/C13H9Cl2NO5S/c14-10-4-2-8(6-11(10)15)22(20,21)16-7-1-3-9(13(18)19)12(17)5-7/h1-6,16-17H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.189 g/mol  logS: -4.12275  SlogP: 3.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205876  Sterimol/B1: 2.93354  Sterimol/B2: 3.6782  Sterimol/B3: 5.40757
  Sterimol/B4: 6.59805  Sterimol/L: 12.97 
 
 Surface and Volume Properties
  Accessible surface: 517.12  Positive charged surface: 211.199  Negative charged surface: 305.921  Volume: 272.125
  Hydrophobic surface: 302.723  Hydrophilic surface: 214.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02526556
NIH-ZINC04001760