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PUBCHEM-ZINC04528225

 MMsINC code: MMs03128692
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC)C1CCCCC1
InChI:   InChI=1/C15H23N3O2S/c1-2-6-14(20)18(12-7-4-3-5-8-12)11-13(19)17-15-16-9-10-21-15/h9-10,12H,2-8,11H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.32041  SlogP: 3.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143052  Sterimol/B1: 2.31263  Sterimol/B2: 3.17705  Sterimol/B3: 4.24455
  Sterimol/B4: 9.53755  Sterimol/L: 14.8843 
 
 Surface and Volume Properties
  Accessible surface: 564.387  Positive charged surface: 407.24  Negative charged surface: 157.147  Volume: 297.625
  Hydrophobic surface: 463.537  Hydrophilic surface: 100.85
 
 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.