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ASINEX-ZINC00928280

 MMsINC code: MMs00223424
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nc2cc(OC)c(OC)cc2cc1C
InChI:   InChI=1/C23H24N2O3S/c1-14-9-17-11-20(27-3)21(28-4)12-18(17)24-23(14)29-13-22(26)25-15(2)10-16-7-5-6-8-19(16)25/h5-9,11-12,15H,10,13H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.96883  SlogP: 4.63029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168401  Sterimol/B1: 1.969  Sterimol/B2: 2.52297  Sterimol/B3: 3.50986
  Sterimol/B4: 10.8568  Sterimol/L: 18.072 
 
 Surface and Volume Properties
  Accessible surface: 661.547  Positive charged surface: 439.51  Negative charged surface: 216.445  Volume: 390.375
  Hydrophobic surface: 555.523  Hydrophilic surface: 106.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.