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PUBCHEM-ZINC02497005

 MMsINC code: MMs02889651
Type: Neutral
Formula: C19H30N2O2S
SMILES:   s1cccc1CNC(=O)C(NC(=O)C1CCC(CC1)CC)C(C)C
InChI:   InChI=1/C19H30N2O2S/c1-4-14-7-9-15(10-8-14)18(22)21-17(13(2)3)19(23)20-12-16-6-5-11-24-16/h5-6,11,13-15,17H,4,7-10,12H2,1-3H3,(H,20,23)(H,21,22)/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -5.12596  SlogP: 3.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940973  Sterimol/B1: 2.42207  Sterimol/B2: 3.82332  Sterimol/B3: 3.86744
  Sterimol/B4: 9.05364  Sterimol/L: 16.6335 
 
 Surface and Volume Properties
  Accessible surface: 636.708  Positive charged surface: 412.667  Negative charged surface: 224.042  Volume: 356.375
  Hydrophobic surface: 529.577  Hydrophilic surface: 107.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.