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CHEMBLOCK-ZINC00108694

 MMsINC code: MMs00498921
Type: Neutral
Formula: C13H11ClN2O2S
SMILES:   Clc1nc2c(cc1C1SCC(N1)C(O)=O)cccc2
InChI:   InChI=1/C13H11ClN2O2S/c14-11-8(12-16-10(6-19-12)13(17)18)5-7-3-1-2-4-9(7)15-11/h1-5,10,12,16H,6H2,(H,17,18)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.762 g/mol  logS: -3.77676  SlogP: 2.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415703  Sterimol/B1: 2.45718  Sterimol/B2: 3.04692  Sterimol/B3: 3.38652
  Sterimol/B4: 7.49182  Sterimol/L: 14.6075 
 
 Surface and Volume Properties
  Accessible surface: 482.23  Positive charged surface: 239.925  Negative charged surface: 236.74  Volume: 247.75
  Hydrophobic surface: 311.353  Hydrophilic surface: 170.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00498922
CHEMBLOCK-ZINC00108694