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ASINEX-ZINC04849454

 MMsINC code: MMs00379840
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1CC)c(cc(c2)C)C
InChI:   InChI=1/C23H26N2O3S/c1-6-16-11-18-15(3)9-14(2)10-19(18)25-23(16)29-13-22(26)24-20-12-17(27-4)7-8-21(20)28-5/h7-12H,6,13H2,1-5H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=123.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -7.0268  SlogP: 5.16201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202512  Sterimol/B1: 2.52232  Sterimol/B2: 2.55858  Sterimol/B3: 3.74258
  Sterimol/B4: 10.3011  Sterimol/L: 19.5162 
 
 Surface and Volume Properties
  Accessible surface: 724.778  Positive charged surface: 507.752  Negative charged surface: 211.457  Volume: 399.625
  Hydrophobic surface: 610.052  Hydrophilic surface: 114.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.