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PUBCHEM-ZINC05095620

 MMsINC code: MMs03199370
Type: Neutral
Formula: C17H26N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)C1CC1)C(OC)=O
InChI:   InChI=1/C17H26N2O3S/c1-4-6-7-12(5-2)16(20)19(13-8-9-13)10-15-18-14(11-23-15)17(21)22-3/h11-13H,4-10H2,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.472 g/mol  logS: -3.68528  SlogP: 3.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107517  Sterimol/B1: 3.35636  Sterimol/B2: 3.95604  Sterimol/B3: 4.124
  Sterimol/B4: 6.63927  Sterimol/L: 17.9056 
 
 Surface and Volume Properties
  Accessible surface: 609.83  Positive charged surface: 426.051  Negative charged surface: 183.78  Volume: 336.5
  Hydrophobic surface: 469.403  Hydrophilic surface: 140.427
 
 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.