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CHEMBRIDGE-ZINC00174678

 MMsINC code: MMs00593020
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2c(nc1-c1cccc(NC(=O)CCC)c1C)cccc2
InChI:   InChI=1/C18H18N2OS/c1-3-7-17(21)19-14-10-6-8-13(12(14)2)18-20-15-9-4-5-11-16(15)22-18/h4-6,8-11H,3,7H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.84256  SlogP: 5.01032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254499  Sterimol/B1: 2.66077  Sterimol/B2: 3.03983  Sterimol/B3: 3.39406
  Sterimol/B4: 6.65547  Sterimol/L: 19.0486 
 
 Surface and Volume Properties
  Accessible surface: 572.262  Positive charged surface: 339.122  Negative charged surface: 233.141  Volume: 305
  Hydrophobic surface: 501.642  Hydrophilic surface: 70.62
 
 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.