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PUBCHEM-ZINC00422580

 MMsINC code: MMs02681045
Type: Neutral
Formula: C17H24N4OS
SMILES:   S(CCN1CCCCC1)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H24N4OS/c1-2-21-16(14-6-8-15(22)9-7-14)18-19-17(21)23-13-12-20-10-4-3-5-11-20/h6-9,22H,2-5,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -4.80349  SlogP: 3.515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020628  Sterimol/B1: 2.41197  Sterimol/B2: 2.95852  Sterimol/B3: 3.52051
  Sterimol/B4: 7.54294  Sterimol/L: 19.2826 
 
 Surface and Volume Properties
  Accessible surface: 600.455  Positive charged surface: 419.438  Negative charged surface: 181.017  Volume: 327.125
  Hydrophobic surface: 464.302  Hydrophilic surface: 136.153
 
 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


MMs02681046
PUBCHEM-ZINC00422580