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CHEMBLOCK-ZINC00108752

 MMsINC code: MMs00498932
Type: Ionized
Formula: C12H12N3O2S2-
SMILES:   s1cc(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)C1CC1
InChI:   InChI=1/C12H12N3O2S2/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,(H2-,13,14,15,16,17)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.379 g/mol  logS: -3.34246  SlogP: 2.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274244  Sterimol/B1: 2.74417  Sterimol/B2: 3.1432  Sterimol/B3: 3.58933
  Sterimol/B4: 4.76165  Sterimol/L: 16.855 
 
 Surface and Volume Properties
  Accessible surface: 504.828  Positive charged surface: 241.667  Negative charged surface: 263.161  Volume: 255.5
  Hydrophobic surface: 321.796  Hydrophilic surface: 183.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs00498931
CHEMBLOCK-ZINC00108752