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PUBCHEM-ZINC04526703

 MMsINC code: MMs03128232
Type: Neutral
Formula: C17H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCC)C(OC)=O
InChI:   InChI=1/C17H28N2O3S/c1-5-8-9-13(7-3)16(20)19(10-6-2)11-15-18-14(12-23-15)17(21)22-4/h12-13H,5-11H2,1-4H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.488 g/mol  logS: -3.66188  SlogP: 4.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107091  Sterimol/B1: 3.00925  Sterimol/B2: 4.20421  Sterimol/B3: 5.50671
  Sterimol/B4: 7.37128  Sterimol/L: 18.2295 
 
 Surface and Volume Properties
  Accessible surface: 634.287  Positive charged surface: 444.288  Negative charged surface: 189.999  Volume: 341.375
  Hydrophobic surface: 489.113  Hydrophilic surface: 145.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.