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PUBCHEM-ZINC06039233

 MMsINC code: MMs03508342
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCC)C(CC)(C)C
InChI:   InChI=1/C18H28N2O2S/c1-5-7-14(21)20-17-15(16(19)22)12-9-8-11(10-13(12)23-17)18(3,4)6-2/h11H,5-10H2,1-4H3,(H2,19,22)(H,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -6.19336  SlogP: 4.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413304  Sterimol/B1: 2.97294  Sterimol/B2: 3.38211  Sterimol/B3: 3.59032
  Sterimol/B4: 7.55985  Sterimol/L: 17.7724 
 
 Surface and Volume Properties
  Accessible surface: 600.759  Positive charged surface: 413.208  Negative charged surface: 187.551  Volume: 333.875
  Hydrophobic surface: 396.745  Hydrophilic surface: 204.014
 
 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.