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IFLAB-ZINC04305769

 MMsINC code: MMs02038576
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O3S/c1-29-18-10-8-17(9-11-18)25-23(28)22(27)24-15-20(21-7-4-14-30-21)26-13-12-16-5-2-3-6-19(16)26/h2-11,14,20H,12-13,15H2,1H3,(H,24,27)(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.29011  SlogP: 3.71087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069065  Sterimol/B1: 3.29953  Sterimol/B2: 5.09324  Sterimol/B3: 6.25627
  Sterimol/B4: 7.05531  Sterimol/L: 18.9664 
 
 Surface and Volume Properties
  Accessible surface: 688.862  Positive charged surface: 423.7  Negative charged surface: 265.162  Volume: 395.625
  Hydrophobic surface: 598.543  Hydrophilic surface: 90.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.