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CHEMBRIDGE-ZINC01131818

 MMsINC code: MMs00667371
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1c2c(CCC2)c(C(=O)NCCc2ccccc2)c1NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H24N2O3S/c1-29-18-10-5-9-17(15-18)22(27)26-24-21(19-11-6-12-20(19)30-24)23(28)25-14-13-16-7-3-2-4-8-16/h2-5,7-10,15H,6,11-14H2,1H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -5.91935  SlogP: 4.47011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271198  Sterimol/B1: 2.8414  Sterimol/B2: 3.93344  Sterimol/B3: 5.22058
  Sterimol/B4: 10.4468  Sterimol/L: 19.1424 
 
 Surface and Volume Properties
  Accessible surface: 745.008  Positive charged surface: 473.155  Negative charged surface: 271.853  Volume: 403
  Hydrophobic surface: 663.881  Hydrophilic surface: 81.127
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.