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PUBCHEM-ZINC00481388

 MMsINC code: MMs02690165
Type: Neutral
Formula: C11H10ClN3O2S
SMILES:   Clc1cc(Nc2ncccc2S(=O)(=O)N)ccc1
InChI:   InChI=1/C11H10ClN3O2S/c12-8-3-1-4-9(7-8)15-11-10(18(13,16)17)5-2-6-14-11/h1-7H,(H,14,15)(H2,13,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.739 g/mol  logS: -3.01922  SlogP: 2.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950249  Sterimol/B1: 2.28695  Sterimol/B2: 3.57456  Sterimol/B3: 4.50281
  Sterimol/B4: 5.98159  Sterimol/L: 12.67 
 
 Surface and Volume Properties
  Accessible surface: 460.397  Positive charged surface: 219.49  Negative charged surface: 240.906  Volume: 230.625
  Hydrophobic surface: 326.888  Hydrophilic surface: 133.509
 
 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


MMs02690166
PUBCHEM-ZINC00481388