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IBS-ZINC02373480

MMsINC code: MMs01846504

Type: Neutral
Formula: C23H26N2O2S
SMILES:   S(Cc1ccccc1)C=1NC(=O)C(Cc2ccc(OCC(C)C)cc2)=C(N=1)C
InChI:   InChI=1/C23H26N2O2S/c1-16(2)14-27-20-11-9-18(10-12-20)13-21-17(3)24-23(25-22(21)26)28-15-19-7-5-4-6-8-19/h4-12,16H,13-15H2,1-3H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -6.40859  SlogP: 5.22347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597929  Sterimol/B1: 2.32615  Sterimol/B2: 2.84028  Sterimol/B3: 6.33503
  Sterimol/B4: 8.14473  Sterimol/L: 21.0766 
 
 Surface and Volume Properties
  Accessible surface: 707.719  Positive charged surface: 440.673  Negative charged surface: 267.047  Volume: 393.5
  Hydrophobic surface: 557.004  Hydrophilic surface: 150.715
 
 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.