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PUBCHEM-ZINC06593300

 MMsINC code: MMs03811830
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CC1)CCC)C(=O)NCCC
InChI:   InChI=1/C15H23N3O2S/c1-3-7-16-14(19)12-10-21-13(17-12)9-18(8-4-2)15(20)11-5-6-11/h10-11H,3-9H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -1.79234  SlogP: 2.6979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443476  Sterimol/B1: 2.90162  Sterimol/B2: 3.55773  Sterimol/B3: 4.64375
  Sterimol/B4: 6.49662  Sterimol/L: 17.186 
 
 Surface and Volume Properties
  Accessible surface: 567.704  Positive charged surface: 370.689  Negative charged surface: 197.015  Volume: 308.875
  Hydrophobic surface: 419.218  Hydrophilic surface: 148.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.