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PUBCHEM-ZINC00424556

 MMsINC code: MMs02681567
Type: Neutral
Formula: C14H20N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN(CC)CC
InChI:   InChI=1/C14H20N4OS/c1-3-17(4-2)9-6-10-18-13(19)11-7-5-8-15-12(11)16-14(18)20/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.407 g/mol  logS: -2.87407  SlogP: 1.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690098  Sterimol/B1: 3.37662  Sterimol/B2: 3.73219  Sterimol/B3: 3.80981
  Sterimol/B4: 6.53591  Sterimol/L: 15.8293 
 
 Surface and Volume Properties
  Accessible surface: 538.856  Positive charged surface: 359.349  Negative charged surface: 179.507  Volume: 282.25
  Hydrophobic surface: 347.99  Hydrophilic surface: 190.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02681568
PUBCHEM-ZINC00424556