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ENAMINE-ZINC02624556

 MMsINC code: MMs01257769
Type: Neutral
Formula: C22H22N2O2S
SMILES:   S(CC(=O)N1CCCC1)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1
InChI:   InChI=1/C22H22N2O2S/c1-26-17-9-10-18-19(16-7-3-2-4-8-16)14-21(23-20(18)13-17)27-15-22(25)24-11-5-6-12-24/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -6.4018  SlogP: 4.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233002  Sterimol/B1: 2.5378  Sterimol/B2: 2.74692  Sterimol/B3: 3.45369
  Sterimol/B4: 10.777  Sterimol/L: 18.6143 
 
 Surface and Volume Properties
  Accessible surface: 661.597  Positive charged surface: 433.199  Negative charged surface: 219.457  Volume: 369.5
  Hydrophobic surface: 565.631  Hydrophilic surface: 95.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.