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CHEMBLOCK-ZINC00108694

 MMsINC code: MMs00498922
Type: Ionized
Formula: C13H10ClN2O2S-
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)/p-1/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.754 g/mol  logS: -4.03721  SlogP: 1.4372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623309  Sterimol/B1: 2.43996  Sterimol/B2: 3.78022  Sterimol/B3: 3.93804
  Sterimol/B4: 7.36927  Sterimol/L: 14.1285 
 
 Surface and Volume Properties
  Accessible surface: 474.069  Positive charged surface: 210.508  Negative charged surface: 258.317  Volume: 246.75
  Hydrophobic surface: 307.417  Hydrophilic surface: 166.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00498921
CHEMBLOCK-ZINC00108694