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PUBCHEM-ZINC06046007

 MMsINC code: MMs03512576
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C)CCC
InChI:   InChI=1/C14H20N2O2S/c1-3-4-9-5-6-10-11(7-9)19-14(16-8(2)17)12(10)13(15)18/h9H,3-7H2,1-2H3,(H2,15,18)(H,16,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -4.44593  SlogP: 2.71034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046204  Sterimol/B1: 2.88952  Sterimol/B2: 3.24074  Sterimol/B3: 3.61945
  Sterimol/B4: 6.11084  Sterimol/L: 15.6709 
 
 Surface and Volume Properties
  Accessible surface: 520.539  Positive charged surface: 350.349  Negative charged surface: 170.19  Volume: 268.875
  Hydrophobic surface: 357.152  Hydrophilic surface: 163.387
 
 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.