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PUBCHEM-ZINC00425544

 MMsINC code: MMs02682125
Type: Neutral
Formula: C16H22N4S
SMILES:   s1c2ncccc2nc1N1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C16H22N4S/c1-2-5-13(6-3-1)19-9-11-20(12-10-19)16-18-14-7-4-8-17-15(14)21-16/h4,7-8,13H,1-3,5-6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.446 g/mol  logS: -3.62337  SlogP: 3.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303426  Sterimol/B1: 3.05103  Sterimol/B2: 3.08762  Sterimol/B3: 3.31407
  Sterimol/B4: 4.58268  Sterimol/L: 17.931 
 
 Surface and Volume Properties
  Accessible surface: 536.779  Positive charged surface: 403.403  Negative charged surface: 133.376  Volume: 294.375
  Hydrophobic surface: 470.907  Hydrophilic surface: 65.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02682126
PUBCHEM-ZINC00425544