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ASINEX-ZINC02288757

 MMsINC code: MMs00267694
Type: Ionized
Formula: C13H14N5O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1
InChI:   InChI=1/C13H15N5O3S/c1-8-7-9(2)16-13(15-8)18-12(14)17-10-3-5-11(6-4-10)22(19,20)21/h3-7H,1-2H3,(H,19,20,21)(H3,14,15,16,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.93916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.353 g/mol  logS: -3.70578  SlogP: 1.45631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010988  Sterimol/B1: 2.02253  Sterimol/B2: 2.73387  Sterimol/B3: 3.20176
  Sterimol/B4: 8.0052  Sterimol/L: 16.8384 
 
 Surface and Volume Properties
  Accessible surface: 533.248  Positive charged surface: 269.314  Negative charged surface: 263.934  Volume: 275.5
  Hydrophobic surface: 313.867  Hydrophilic surface: 219.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00267693
ASINEX-ZINC02288757