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PUBCHEM-ZINC06234689

 MMsINC code: MMs03628223
Type: Neutral
Formula: C12H18N6O3S+2
SMILES:   S(O)(=O)(=O)c1c[n+](Cc2c[n+](C)c(nc2N)C)c(nc1N)C
InChI:   InChI=1/C12H16N6O3S/c1-7-15-11(13)9(4-17(7)3)5-18-6-10(22(19,20)21)12(14)16-8(18)2/h4,6,13-14H,5H2,1-3H3,(H,19,20,21)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.381 g/mol  logS: -0.79667  SlogP: -1.27526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122416  Sterimol/B1: 2.53815  Sterimol/B2: 3.20625  Sterimol/B3: 5.2979
  Sterimol/B4: 6.63696  Sterimol/L: 14.6095 
 
 Surface and Volume Properties
  Accessible surface: 517.458  Positive charged surface: 354.009  Negative charged surface: 163.45  Volume: 275
  Hydrophobic surface: 205.217  Hydrophilic surface: 312.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 4
  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


MMs03628224
PUBCHEM-ZINC06234689