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IBS-ZINC02196482

MMsINC code: MMs01798989

Type: Neutral
Formula: C25H24N2O3S
SMILES:   S=C1Nc2c(cc(OC)c(OC)c2)C(=O)N1CCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N2O3S/c1-29-22-15-20-21(16-23(22)30-2)26-25(31)27(24(20)28)14-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.544 g/mol  logS: -6.84123  SlogP: 5.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111689  Sterimol/B1: 2.71062  Sterimol/B2: 2.96253  Sterimol/B3: 6.52663
  Sterimol/B4: 8.68106  Sterimol/L: 16.7719 
 
 Surface and Volume Properties
  Accessible surface: 698.934  Positive charged surface: 454.752  Negative charged surface: 244.182  Volume: 413.375
  Hydrophobic surface: 582.503  Hydrophilic surface: 116.431
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.