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MAYBRIDGE-ZINC01042460

 MMsINC code: MMs02154630
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(C(C(=O)NCCc1cc(OC)c(OC)cc1)c1ccccc1)c1ncccc1
InChI:   InChI=1/C23H24N2O3S/c1-27-19-12-11-17(16-20(19)28-2)13-15-25-23(26)22(18-8-4-3-5-9-18)29-21-10-6-7-14-24-21/h3-12,14,16,22H,13,15H2,1-2H3,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.33  SlogP: 4.38657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046054  Sterimol/B1: 2.34757  Sterimol/B2: 3.44056  Sterimol/B3: 3.96192
  Sterimol/B4: 7.75433  Sterimol/L: 20.8444 
 
 Surface and Volume Properties
  Accessible surface: 720.927  Positive charged surface: 493.55  Negative charged surface: 227.378  Volume: 396.375
  Hydrophobic surface: 634.135  Hydrophilic surface: 86.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.