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PUBCHEM-ZINC04913925

MMsINC code: MMs03183119

Type: Neutral
Formula: C20H35N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCCCC)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C20H35N3O2S/c1-6-7-8-9-10-19(24)23(12-16(4)5)13-18-22-17(14-26-18)20(25)21-11-15(2)3/h14-16H,6-13H2,1-5H3,(H,21,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.585 g/mol  logS: -4.15703  SlogP: 4.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808862  Sterimol/B1: 3.33226  Sterimol/B2: 4.23336  Sterimol/B3: 5.85551
  Sterimol/B4: 7.59379  Sterimol/L: 20.9922 
 
 Surface and Volume Properties
  Accessible surface: 739.695  Positive charged surface: 520.78  Negative charged surface: 218.916  Volume: 402
  Hydrophobic surface: 568.767  Hydrophilic surface: 170.928
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.