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CHEMBLOCK-ZINC00108752

 MMsINC code: MMs00498931
Type: Neutral
Formula: C12H13N3O2S2
SMILES:   s1cc(nc1Nc1ccc(S(=O)(=O)N)cc1)C1CC1
InChI:   InChI=1/C12H13N3O2S2/c13-19(16,17)10-5-3-9(4-6-10)14-12-15-11(7-18-12)8-1-2-8/h3-8H,1-2H2,(H,14,15)(H2,13,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.387 g/mol  logS: -3.31807  SlogP: 2.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313159  Sterimol/B1: 2.66283  Sterimol/B2: 3.37866  Sterimol/B3: 3.8771
  Sterimol/B4: 4.72707  Sterimol/L: 16.6807 
 
 Surface and Volume Properties
  Accessible surface: 504.495  Positive charged surface: 262.537  Negative charged surface: 241.958  Volume: 251
  Hydrophobic surface: 284.45  Hydrophilic surface: 220.045
 
 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


MMs00498932
CHEMBLOCK-ZINC00108752