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CHEMDIV-ZINC01895758

 MMsINC code: MMs00869235
Type: Neutral
Formula: C15H13N5O2S3
SMILES:   s1cc(nc1Nc1ccc(S(=O)(=O)N)cc1)-c1n2C=CSc2nc1C
InChI:   InChI=1/C15H13N5O2S3/c1-9-13(20-6-7-23-15(20)17-9)12-8-24-14(19-12)18-10-2-4-11(5-3-10)25(16,21)22/h2-8H,1H3,(H,18,19)(H2,16,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.5 g/mol  logS: -5.09437  SlogP: 3.23992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036262  Sterimol/B1: 2.12836  Sterimol/B2: 2.26672  Sterimol/B3: 4.26947
  Sterimol/B4: 7.59503  Sterimol/L: 18.7722 
 
 Surface and Volume Properties
  Accessible surface: 591.487  Positive charged surface: 271.354  Negative charged surface: 320.133  Volume: 318.75
  Hydrophobic surface: 385.175  Hydrophilic surface: 206.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00869236
CHEMDIV-ZINC01895758