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CHEMBRIDGE-ZINC00261638

 MMsINC code: MMs00598726
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1cccc1C(=O)NCC(=O)NC1CCCCCC1
InChI:   InChI=1/C14H20N2O2S/c17-13(16-11-6-3-1-2-4-7-11)10-15-14(18)12-8-5-9-19-12/h5,8-9,11H,1-4,6-7,10H2,(H,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -3.49661  SlogP: 2.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400981  Sterimol/B1: 3.28796  Sterimol/B2: 3.49071  Sterimol/B3: 3.54254
  Sterimol/B4: 4.43763  Sterimol/L: 17.3979 
 
 Surface and Volume Properties
  Accessible surface: 531.151  Positive charged surface: 329.553  Negative charged surface: 201.599  Volume: 270.25
  Hydrophobic surface: 438.111  Hydrophilic surface: 93.04
 
 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.