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PUBCHEM-ZINC05744119

 MMsINC code: MMs03368658
Type: Neutral
Formula: C17H27N5OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(cc(n1)N1CCN(CC1)C)C
InChI:   InChI=1/C17H27N5OS/c1-14-12-15(21-10-8-20(2)9-11-21)19-17(18-14)24-13-16(23)22-6-4-3-5-7-22/h12H,3-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.503 g/mol  logS: -3.3304  SlogP: 1.64142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220544  Sterimol/B1: 2.10692  Sterimol/B2: 3.04252  Sterimol/B3: 3.2286
  Sterimol/B4: 7.87628  Sterimol/L: 19.3888 
 
 Surface and Volume Properties
  Accessible surface: 636.735  Positive charged surface: 510.368  Negative charged surface: 126.367  Volume: 344.5
  Hydrophobic surface: 532.864  Hydrophilic surface: 103.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03368659
PUBCHEM-ZINC05744119