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ASINEX-ZINC02288757

 MMsINC code: MMs00267693
Type: Neutral
Formula: C13H15N5O3S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.361 g/mol  logS: -3.63426  SlogP: 1.23321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207277  Sterimol/B1: 2.18841  Sterimol/B2: 2.83355  Sterimol/B3: 3.0792
  Sterimol/B4: 7.72181  Sterimol/L: 16.8257 
 
 Surface and Volume Properties
  Accessible surface: 538.13  Positive charged surface: 303.462  Negative charged surface: 234.668  Volume: 272.75
  Hydrophobic surface: 312.603  Hydrophilic surface: 225.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00267694
ASINEX-ZINC02288757