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PUBCHEM-ZINC06778744

 MMsINC code: MMs03858832
Type: Neutral
Formula: C17H24N6OS
SMILES:   s1cc(nc1C(N)CCCC)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H24N6OS/c1-2-3-5-13(18)15-21-14(12-25-15)16(24)22-8-10-23(11-9-22)17-19-6-4-7-20-17/h4,6-7,12-13H,2-3,5,8-11,18H2,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.486 g/mol  logS: -2.87892  SlogP: 2.181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541739  Sterimol/B1: 2.6632  Sterimol/B2: 3.06444  Sterimol/B3: 3.65406
  Sterimol/B4: 9.35892  Sterimol/L: 16.1767 
 
 Surface and Volume Properties
  Accessible surface: 633.61  Positive charged surface: 476.459  Negative charged surface: 157.151  Volume: 343.25
  Hydrophobic surface: 495.003  Hydrophilic surface: 138.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.