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IBS-ZINC02258384

 MMsINC code: MMs01817000
Type: Neutral
Formula: C24H25NO4S
SMILES:   s1c(-c2ccccc2)c(C)c(C(OC)=O)c1NC(=O)CCCc1ccc(OC)cc1
InChI:   InChI=1/C24H25NO4S/c1-16-21(24(27)29-3)23(30-22(16)18-9-5-4-6-10-18)25-20(26)11-7-8-17-12-14-19(28-2)15-13-17/h4-6,9-10,12-15H,7-8,11H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -6.76625  SlogP: 5.48009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324312  Sterimol/B1: 3.05465  Sterimol/B2: 4.51564  Sterimol/B3: 6.31624
  Sterimol/B4: 7.42085  Sterimol/L: 20.379 
 
 Surface and Volume Properties
  Accessible surface: 749.589  Positive charged surface: 481.08  Negative charged surface: 268.51  Volume: 407.875
  Hydrophobic surface: 669.79  Hydrophilic surface: 79.799
 
 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.