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NCID-ZINC01721161

 MMsINC code: MMs02346024
Type: Tautomer
Formula: C13H22N5S+
SMILES:   S(CC[NH+](C(C)C)C(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H21N5S/c1-9(2)18(10(3)4)5-6-19-13-11-12(15-7-14-11)16-8-17-13/h7-10H,5-6H2,1-4H3,(H,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.42 g/mol  logS: -3.98694  SlogP: 1.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768441  Sterimol/B1: 2.44629  Sterimol/B2: 3.92059  Sterimol/B3: 5.15476
  Sterimol/B4: 5.40898  Sterimol/L: 15.6416 
 
 Surface and Volume Properties
  Accessible surface: 533.07  Positive charged surface: 395.847  Negative charged surface: 137.223  Volume: 283.25
  Hydrophobic surface: 315.405  Hydrophilic surface: 217.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02346023
NCID-ZINC01721161