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CHEMDIV-ZINC00246534

 MMsINC code: MMs00845809
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1cccc1CC(=O)N(C(CC)(C(=O)NC1CCCCC1)C)C
InChI:   InChI=1/C18H28N2O2S/c1-4-18(2,17(22)19-14-9-6-5-7-10-14)20(3)16(21)13-15-11-8-12-23-15/h8,11-12,14H,4-7,9-10,13H2,1-3H3,(H,19,22)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -3.79306  SlogP: 3.36657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114999  Sterimol/B1: 2.47424  Sterimol/B2: 2.85902  Sterimol/B3: 5.40656
  Sterimol/B4: 7.05731  Sterimol/L: 17.6011 
 
 Surface and Volume Properties
  Accessible surface: 591.198  Positive charged surface: 387.059  Negative charged surface: 204.139  Volume: 336.75
  Hydrophobic surface: 524.332  Hydrophilic surface: 66.866
 
 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.