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PUBCHEM-ZINC00246459

 MMsINC code: MMs02645194
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1cccc1CC(=O)N(C(CC)(C(=O)NC1CCCC1)C)C
InChI:   InChI=1/C17H26N2O2S/c1-4-17(2,16(21)18-13-8-5-6-9-13)19(3)15(20)12-14-10-7-11-22-14/h7,10-11,13H,4-6,8-9,12H2,1-3H3,(H,18,21)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -3.27784  SlogP: 2.97647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131479  Sterimol/B1: 2.23442  Sterimol/B2: 2.44959  Sterimol/B3: 5.48488
  Sterimol/B4: 7.38125  Sterimol/L: 16.5188 
 
 Surface and Volume Properties
  Accessible surface: 564.516  Positive charged surface: 358.695  Negative charged surface: 205.821  Volume: 324
  Hydrophobic surface: 497.228  Hydrophilic surface: 67.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.