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CHEMDIV-ZINC05057081

 MMsINC code: MMs00984718
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H28N2O3S/c1-17(12-13-19-8-5-4-6-9-19)25-23(27)16-30-15-22-18(2)29-24(26-22)20-10-7-11-21(14-20)28-3/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.89812  SlogP: 5.29569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369944  Sterimol/B1: 2.06918  Sterimol/B2: 3.45153  Sterimol/B3: 5.04242
  Sterimol/B4: 8.96888  Sterimol/L: 24.7713 
 
 Surface and Volume Properties
  Accessible surface: 790.869  Positive charged surface: 511.262  Negative charged surface: 279.606  Volume: 422.25
  Hydrophobic surface: 666.812  Hydrophilic surface: 124.057
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.