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PUBCHEM-ZINC00630364

 MMsINC code: MMs02716148
Type: Neutral
Formula: C27H27N3O3S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H27N3O3S/c1-18-4-5-21(14-19(18)2)25-15-23(20-6-8-22(32-3)9-7-20)24(16-28)27(29-25)34-17-26(31)30-10-12-33-13-11-30/h4-9,14-15H,10-13,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.597 g/mol  logS: -7.98817  SlogP: 4.86362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268243  Sterimol/B1: 2.19654  Sterimol/B2: 3.05125  Sterimol/B3: 3.41819
  Sterimol/B4: 12.2458  Sterimol/L: 20.4048 
 
 Surface and Volume Properties
  Accessible surface: 762.562  Positive charged surface: 487.092  Negative charged surface: 266.57  Volume: 456.875
  Hydrophobic surface: 607.474  Hydrophilic surface: 155.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.