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ALFAAESAR-ZINC00162019

 MMsINC code: MMs00020472
Type: Neutral
Formula: C10H7ClO2S
SMILES:   Clc1cc2c(scc2CC(O)=O)cc1
InChI:   InChI=1/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.683 g/mol  logS: -3.65047  SlogP: 3.18177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811298  Sterimol/B1: 3.07242  Sterimol/B2: 3.16681  Sterimol/B3: 4.6579
  Sterimol/B4: 5.47562  Sterimol/L: 11.1824 
 
 Surface and Volume Properties
  Accessible surface: 393.087  Positive charged surface: 161.482  Negative charged surface: 228.024  Volume: 190
  Hydrophobic surface: 302.766  Hydrophilic surface: 90.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00020473
ALFAAESAR-ZINC00162019