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IBS-ZINC02239267

 MMsINC code: MMs01812761
Type: Neutral
Formula: C16H17N5S+2
SMILES:   S(C)c1ccc(cc1)C1n2c3c([nH+]c2NC(=[NH2+])N1)cccc3
InChI:   InChI=1/C16H15N5S/c1-22-11-8-6-10(7-9-11)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-101.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.413 g/mol  logS: -5.31449  SlogP: 0.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176681  Sterimol/B1: 2.4418  Sterimol/B2: 4.89257  Sterimol/B3: 5.64596
  Sterimol/B4: 7.00931  Sterimol/L: 14.3354 
 
 Surface and Volume Properties
  Accessible surface: 539.354  Positive charged surface: 347.681  Negative charged surface: 191.673  Volume: 295.5
  Hydrophobic surface: 336.188  Hydrophilic surface: 203.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  Chiral centers: 1
 
 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


MMs01812762
IBS-ZINC02239267