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ENAMINE-ZINC05860461

 MMsINC code: MMs01642910
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1cc(OC)c(OCCC)cc1
InChI:   InChI=1/C22H24N2O3S/c1-4-12-27-17-11-10-16(13-18(17)26-3)20-19(14(2)23-22(28)24-20)21(25)15-8-6-5-7-9-15/h5-11,13,20H,4,12H2,1-3H3,(H2,23,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.05502  SlogP: 4.2552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135822  Sterimol/B1: 3.21421  Sterimol/B2: 5.98804  Sterimol/B3: 6.26827
  Sterimol/B4: 6.78085  Sterimol/L: 16.5601 
 
 Surface and Volume Properties
  Accessible surface: 669.866  Positive charged surface: 413.714  Negative charged surface: 256.152  Volume: 380.875
  Hydrophobic surface: 498.652  Hydrophilic surface: 171.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.