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ASINEX-ZINC00412380

 MMsINC code: MMs00129565
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(C)C)C
InChI:   InChI=1/C14H20N2O2S/c1-7(2)13(18)16-14-11(12(15)17)9-5-4-8(3)6-10(9)19-14/h7-8H,4-6H2,1-3H3,(H2,15,17)(H,16,18)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -3.81903  SlogP: 2.56624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451487  Sterimol/B1: 2.53931  Sterimol/B2: 2.84828  Sterimol/B3: 3.72373
  Sterimol/B4: 6.92065  Sterimol/L: 15.4072 
 
 Surface and Volume Properties
  Accessible surface: 515.217  Positive charged surface: 355.556  Negative charged surface: 159.661  Volume: 267.625
  Hydrophobic surface: 336.718  Hydrophilic surface: 178.499
 
 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.