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IBS-ZINC02199231

 MMsINC code: MMs01799906
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1cc(CC(C)C)c(C(=O)Nc2ccc(OC)cc2)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C23H24N2O3S/c1-15(2)13-16-14-29-21(23(27)25-17-7-5-4-6-8-17)20(16)22(26)24-18-9-11-19(28-3)12-10-18/h4-12,14-15H,13H2,1-3H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.88804  SlogP: 5.45977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1009  Sterimol/B1: 3.02953  Sterimol/B2: 4.98237  Sterimol/B3: 5.08243
  Sterimol/B4: 10.1886  Sterimol/L: 16.4435 
 
 Surface and Volume Properties
  Accessible surface: 692.086  Positive charged surface: 423.089  Negative charged surface: 268.997  Volume: 393.625
  Hydrophobic surface: 590.125  Hydrophilic surface: 101.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.