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PUBCHEM-ZINC05848665

 MMsINC code: MMs03415347
Type: Ionized
Formula: C13H20N5OS+
SMILES:   S(Cc1cc(N)cc2c1NC(=NC2=O)N)CC[NH+](C)C
InChI:   InChI=1/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.403 g/mol  logS: -2.69848  SlogP: -0.2067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444069  Sterimol/B1: 2.24816  Sterimol/B2: 4.4695  Sterimol/B3: 4.84406
  Sterimol/B4: 6.56267  Sterimol/L: 15.6859 
 
 Surface and Volume Properties
  Accessible surface: 552.511  Positive charged surface: 424.911  Negative charged surface: 127.6  Volume: 282.75
  Hydrophobic surface: 247.735  Hydrophilic surface: 304.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03415346
PUBCHEM-ZINC05848665