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PUBCHEM-ZINC05421114

 MMsINC code: MMs03264170
Type: Neutral
Formula: C15H24N2O3S
SMILES:   s1cc(nc1NC(=O)C(CCCC)CC)CC(OCC)=O
InChI:   InChI=1/C15H24N2O3S/c1-4-7-8-11(5-2)14(19)17-15-16-12(10-21-15)9-13(18)20-6-3/h10-11H,4-9H2,1-3H3,(H,16,17,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.434 g/mol  logS: -4.45345  SlogP: 3.40357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236145  Sterimol/B1: 2.62366  Sterimol/B2: 2.87584  Sterimol/B3: 3.4425
  Sterimol/B4: 8.15835  Sterimol/L: 19.0806 
 
 Surface and Volume Properties
  Accessible surface: 618.76  Positive charged surface: 435.777  Negative charged surface: 182.983  Volume: 307
  Hydrophobic surface: 466.33  Hydrophilic surface: 152.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.