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ENAMINE-ZINC06602720

 MMsINC code: MMs01683935
Type: Neutral
Formula: C12H17N4S+
SMILES:   s1cc(nc1N1CC[NH+](CC1)C)-c1[nH]ccc1
InChI:   InChI=1/C12H16N4S/c1-15-5-7-16(8-6-15)12-14-11(9-17-12)10-3-2-4-13-10/h2-4,9,13H,5-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.362 g/mol  logS: -1.6132  SlogP: 0.4729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482737  Sterimol/B1: 2.49608  Sterimol/B2: 3.18369  Sterimol/B3: 4.4608
  Sterimol/B4: 5.88052  Sterimol/L: 15.3221 
 
 Surface and Volume Properties
  Accessible surface: 476.889  Positive charged surface: 335.332  Negative charged surface: 141.557  Volume: 244.875
  Hydrophobic surface: 350.455  Hydrophilic surface: 126.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01683936
ENAMINE-ZINC06602720