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CHEMDIV-ZINC05058048

 MMsINC code: MMs00985259
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H28N2O3S/c1-17-9-13-21(14-10-17)24-26-22(19(3)29-24)15-30(28)16-23(27)25-18(2)11-12-20-7-5-4-6-8-20/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,25,27)/t18-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.59043  SlogP: 4.61101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390356  Sterimol/B1: 2.39536  Sterimol/B2: 3.41024  Sterimol/B3: 5.16308
  Sterimol/B4: 8.84251  Sterimol/L: 23.4627 
 
 Surface and Volume Properties
  Accessible surface: 782.111  Positive charged surface: 481.674  Negative charged surface: 300.437  Volume: 423.625
  Hydrophobic surface: 668.61  Hydrophilic surface: 113.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.