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ENAMINE-ZINC03314955

 MMsINC code: MMs01366319
Type: Ionized
Formula: C19H15N6O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)COc2ncnc3n(ncc23)-c2ccccc2)cc1
InChI:   InChI=1/C19H16N6O4S/c20-30(27,28)15-8-6-13(7-9-15)24-17(26)11-29-19-16-10-23-25(18(16)21-12-22-19)14-4-2-1-3-5-14/h1-10,12H,11H2,(H3,20,24,26,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.433 g/mol  logS: -5.6619  SlogP: 1.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513524  Sterimol/B1: 2.80556  Sterimol/B2: 3.39267  Sterimol/B3: 3.96357
  Sterimol/B4: 4.97287  Sterimol/L: 23.2446 
 
 Surface and Volume Properties
  Accessible surface: 679.211  Positive charged surface: 366.602  Negative charged surface: 307.282  Volume: 360.875
  Hydrophobic surface: 453.77  Hydrophilic surface: 225.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01366318
ENAMINE-ZINC03314955