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ENAMINE-ZINC00943175

 MMsINC code: MMs01236228
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1nc2c(ccc(OC)c2)c(c1)C
InChI:   InChI=1/C21H22N2O2S/c1-13-5-6-14(2)18(9-13)22-20(24)12-26-21-10-15(3)17-8-7-16(25-4)11-19(17)23-21/h5-11H,12H2,1-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.4612  SlogP: 4.89946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162022  Sterimol/B1: 2.19212  Sterimol/B2: 3.80614  Sterimol/B3: 3.947
  Sterimol/B4: 7.82508  Sterimol/L: 18.4815 
 
 Surface and Volume Properties
  Accessible surface: 659.59  Positive charged surface: 413.621  Negative charged surface: 240.835  Volume: 357.875
  Hydrophobic surface: 566.876  Hydrophilic surface: 92.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.