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IBS-ZINC02340105

 MMsINC code: MMs01837033
Type: Neutral
Formula: C25H24N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(ccc2)C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H24N2O4S/c1-17-7-13-23(14-8-17)32(29,30)27(21-9-11-22(31-3)12-10-21)16-20-15-19-6-4-5-18(2)24(19)26-25(20)28/h4-15H,16H2,1-3H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -6.44131  SlogP: 4.54304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830469  Sterimol/B1: 2.76773  Sterimol/B2: 3.45496  Sterimol/B3: 5.24989
  Sterimol/B4: 9.66039  Sterimol/L: 18.3372 
 
 Surface and Volume Properties
  Accessible surface: 701.336  Positive charged surface: 437.796  Negative charged surface: 263.54  Volume: 418.125
  Hydrophobic surface: 604.063  Hydrophilic surface: 97.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.