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CHEMDIV-ZINC01773777

 MMsINC code: MMs00867996
Type: Neutral
Formula: C24H25NO4S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)CCCOc1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C24H25NO4S/c1-3-28-24(27)20-16-21(18-10-5-4-6-11-18)30-23(20)25-22(26)13-8-14-29-19-12-7-9-17(2)15-19/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -7.05843  SlogP: 5.69792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497278  Sterimol/B1: 2.3776  Sterimol/B2: 2.51349  Sterimol/B3: 2.57462
  Sterimol/B4: 12.0989  Sterimol/L: 22.1143 
 
 Surface and Volume Properties
  Accessible surface: 773.064  Positive charged surface: 469.619  Negative charged surface: 303.446  Volume: 409.75
  Hydrophobic surface: 677.796  Hydrophilic surface: 95.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.