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PUBCHEM-ZINC05917571

 MMsINC code: MMs03443056
Type: Neutral
Formula: C19H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CC)CC)C(C)(C)C
InChI:   InChI=1/C19H30N2O2S/c1-6-11(7-2)17(23)21-18-15(16(20)22)13-9-8-12(19(3,4)5)10-14(13)24-18/h11-12H,6-10H2,1-5H3,(H2,20,22)(H,21,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -6.39513  SlogP: 4.37264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506843  Sterimol/B1: 3.09969  Sterimol/B2: 4.40594  Sterimol/B3: 4.989
  Sterimol/B4: 6.01964  Sterimol/L: 17.4068 
 
 Surface and Volume Properties
  Accessible surface: 620.607  Positive charged surface: 423.887  Negative charged surface: 196.72  Volume: 351.375
  Hydrophobic surface: 417.707  Hydrophilic surface: 202.9
 
 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.