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ENAMINE-ZINC03267983

 MMsINC code: MMs01340656
Type: Neutral
Formula: C8H7ClO3S
SMILES:   Clc1sc(cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.66 g/mol  logS: -2.30169  SlogP: 2.449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169101  Sterimol/B1: 2.37418  Sterimol/B2: 2.37617  Sterimol/B3: 2.66526
  Sterimol/B4: 5.27456  Sterimol/L: 13.6847 
 
 Surface and Volume Properties
  Accessible surface: 388.666  Positive charged surface: 161.496  Negative charged surface: 227.17  Volume: 175.125
  Hydrophobic surface: 258.492  Hydrophilic surface: 130.174
 
 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


MMs01340657
ENAMINE-ZINC03267983