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CHEMDIV-ZINC05057974

 MMsINC code: MMs00985193
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2332 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: 0.0387955  Sterimol/B1: 3.05185  Sterimol/B2: 4.92984  Sterimol/B3: 5.22024
  Sterimol/B4: 6.12913  Sterimol/L: 23.6112 
 
 Surface and Volume Properties
  Accessible surface: 774.607  Positive charged surface: 487.499  Negative charged surface: 287.108  Volume: 419.375
  Hydrophobic surface: 669.267  Hydrophilic surface: 105.34
 
 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.