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CHEMBRIDGE-ZINC00178925

 MMsINC code: MMs00593277
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CC(C)C
InChI:   InChI=1/C14H20N2O2S/c1-8(2)7-11(17)16-14-12(13(15)18)9-5-3-4-6-10(9)19-14/h8H,3-7H2,1-2H3,(H2,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -4.13248  SlogP: 2.71034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468353  Sterimol/B1: 2.5302  Sterimol/B2: 3.80557  Sterimol/B3: 4.44931
  Sterimol/B4: 5.44388  Sterimol/L: 15.6371 
 
 Surface and Volume Properties
  Accessible surface: 520.4  Positive charged surface: 367.128  Negative charged surface: 153.272  Volume: 267.375
  Hydrophobic surface: 358.545  Hydrophilic surface: 161.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.