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CHEMDIV-ZINC05057976

 MMsINC code: MMs00985195
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H28N2O3S/c1-17-8-7-11-21(14-17)24-26-22(19(3)29-24)15-30(28)16-23(27)25-18(2)12-13-20-9-5-4-6-10-20/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,25,27)/t18-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3914 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: 0.0290017  Sterimol/B1: 2.56579  Sterimol/B2: 4.9214  Sterimol/B3: 4.99692
  Sterimol/B4: 5.75446  Sterimol/L: 24.2885 
 
 Surface and Volume Properties
  Accessible surface: 778.082  Positive charged surface: 487.32  Negative charged surface: 290.761  Volume: 422.5
  Hydrophobic surface: 671.719  Hydrophilic surface: 106.363
 
 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.