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PUBCHEM-ZINC00562938

 MMsINC code: MMs02704154
Type: Neutral
Formula: C11H13N3O2S2
SMILES:   s1c(C)c(nc1Nc1ccc(S(=O)(=O)N)cc1)C
InChI:   InChI=1/C11H13N3O2S2/c1-7-8(2)17-11(13-7)14-9-3-5-10(6-4-9)18(12,15)16/h3-6H,1-2H3,(H,13,14)(H2,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.376 g/mol  logS: -3.32996  SlogP: 2.15094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037659  Sterimol/B1: 2.29014  Sterimol/B2: 2.8087  Sterimol/B3: 3.45524
  Sterimol/B4: 6.30619  Sterimol/L: 15.1962 
 
 Surface and Volume Properties
  Accessible surface: 487.599  Positive charged surface: 259.637  Negative charged surface: 227.963  Volume: 240.125
  Hydrophobic surface: 322.554  Hydrophilic surface: 165.045
 
 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


MMs02704155
PUBCHEM-ZINC00562938