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MAYBRIDGE-ZINC00149901

 MMsINC code: MMs02141461
Type: Neutral
Formula: C14H11ClO3S2
SMILES:   Clc1ccc(SCC(=O)c2sc(cc2)CC(O)=O)cc1
InChI:   InChI=1/C14H11ClO3S2/c15-9-1-3-10(4-2-9)19-8-12(16)13-6-5-11(20-13)7-14(17)18/h1-6H,7-8H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.824 g/mol  logS: -5.23028  SlogP: 4.00357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219499  Sterimol/B1: 3.06533  Sterimol/B2: 3.15052  Sterimol/B3: 3.9085
  Sterimol/B4: 5.57744  Sterimol/L: 16.8909 
 
 Surface and Volume Properties
  Accessible surface: 539.721  Positive charged surface: 235.177  Negative charged surface: 304.545  Volume: 274.875
  Hydrophobic surface: 378.211  Hydrophilic surface: 161.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02141462
MAYBRIDGE-ZINC00149901