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CHEMDIV-ZINC05057070

 MMsINC code: MMs00984717
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9359 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: 0.0259765  Sterimol/B1: 2.28649  Sterimol/B2: 3.21765  Sterimol/B3: 4.19187
  Sterimol/B4: 8.56182  Sterimol/L: 25.5262 
 
 Surface and Volume Properties
  Accessible surface: 795.026  Positive charged surface: 514.596  Negative charged surface: 280.43  Volume: 421.625
  Hydrophobic surface: 670.451  Hydrophilic surface: 124.575
 
 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.