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CHEMBRIDGE-ZINC00038428

 MMsINC code: MMs00584174
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CCC)cc1)C
InChI:   InChI=1/C18H18N2OS/c1-3-4-17(21)19-14-8-6-13(7-9-14)18-20-15-10-5-12(2)11-16(15)22-18/h5-11H,3-4H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -6.15601  SlogP: 5.01032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00906113  Sterimol/B1: 2.7264  Sterimol/B2: 2.96889  Sterimol/B3: 3.09624
  Sterimol/B4: 5.07346  Sterimol/L: 20.4161 
 
 Surface and Volume Properties
  Accessible surface: 587.832  Positive charged surface: 358.164  Negative charged surface: 229.668  Volume: 303.5
  Hydrophobic surface: 497.347  Hydrophilic surface: 90.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.