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ENAMINE-ZINC03307475

 MMsINC code: MMs01362013
Type: Neutral
Formula: C8H8ClNO4S
SMILES:   Clc1cc(NS(=O)(=O)C)c(cc1)C(O)=O
InChI:   InChI=1/C8H8ClNO4S/c1-15(13,14)10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.674 g/mol  logS: -1.92655  SlogP: 1.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16396  Sterimol/B1: 1.969  Sterimol/B2: 4.19998  Sterimol/B3: 4.64795
  Sterimol/B4: 6.18061  Sterimol/L: 9.92724 
 
 Surface and Volume Properties
  Accessible surface: 399.002  Positive charged surface: 167.871  Negative charged surface: 231.132  Volume: 188.75
  Hydrophobic surface: 233.073  Hydrophilic surface: 165.929
 
 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


MMs01362014
ENAMINE-ZINC03307475