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PUBCHEM-ZINC01196473

 MMsINC code: MMs02786322
Type: Neutral
Formula: C13H8Cl3NO4S
SMILES:   Clc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H8Cl3NO4S/c14-9-5-11(16)12(6-10(9)15)22(20,21)17-8-3-1-2-7(4-8)13(18)19/h1-6,17H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.635 g/mol  logS: -5.21899  SlogP: 4.1458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300983  Sterimol/B1: 3.38331  Sterimol/B2: 3.66239  Sterimol/B3: 6.46152
  Sterimol/B4: 6.76382  Sterimol/L: 12.2883 
 
 Surface and Volume Properties
  Accessible surface: 521.035  Positive charged surface: 178.371  Negative charged surface: 342.665  Volume: 282
  Hydrophobic surface: 349.004  Hydrophilic surface: 172.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02786323
PUBCHEM-ZINC01196473