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CHEMDIV-ZINC02909464

 MMsINC code: MMs00889190
Type: Neutral
Formula: C24H26N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NCc1cc(OC)ccc1
InChI:   InChI=1/C24H26N2O3S/c1-28-18-12-10-17(11-13-18)26-23(27)22-20-8-3-4-9-21(20)30-24(22)25-15-16-6-5-7-19(14-16)29-2/h5-7,10-14,25H,3-4,8-9,15H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.07381  SlogP: 5.77484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939026  Sterimol/B1: 2.47232  Sterimol/B2: 3.22683  Sterimol/B3: 4.99395
  Sterimol/B4: 11.6298  Sterimol/L: 17.1697 
 
 Surface and Volume Properties
  Accessible surface: 737.273  Positive charged surface: 511.315  Negative charged surface: 225.958  Volume: 410.75
  Hydrophobic surface: 676.312  Hydrophilic surface: 60.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.