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ASINEX-ZINC01340012

 MMsINC code: MMs00239469
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2cc(ccc2cc1CC)C
InChI:   InChI=1/C24H28N2O3S/c1-5-18-14-19-8-6-16(2)12-20(19)26-24(18)30-15-23(27)25-11-10-17-7-9-21(28-3)22(13-17)29-4/h6-9,12-14H,5,10-11,15H2,1-4H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.55839  SlogP: 4.57376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528817  Sterimol/B1: 2.55995  Sterimol/B2: 4.71325  Sterimol/B3: 4.80125
  Sterimol/B4: 10.2627  Sterimol/L: 22.2167 
 
 Surface and Volume Properties
  Accessible surface: 772.282  Positive charged surface: 543.957  Negative charged surface: 222.649  Volume: 421.875
  Hydrophobic surface: 644.525  Hydrophilic surface: 127.757
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.