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PUBCHEM-ZINC00322747

 MMsINC code: MMs02653912
Type: Neutral
Formula: C17H24N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)C1CC1)C(OCC)=O
InChI:   InChI=1/C17H24N2O3S/c1-2-22-17(21)14-11-23-15(18-14)10-19(13-8-9-13)16(20)12-6-4-3-5-7-12/h11-13H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -3.39523  SlogP: 3.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079693  Sterimol/B1: 2.34692  Sterimol/B2: 3.34486  Sterimol/B3: 4.0487
  Sterimol/B4: 8.73711  Sterimol/L: 15.1337 
 
 Surface and Volume Properties
  Accessible surface: 600.117  Positive charged surface: 409.098  Negative charged surface: 191.019  Volume: 326.75
  Hydrophobic surface: 465.2  Hydrophilic surface: 134.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.