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CHEMBRIDGE-ZINC01109465

 MMsINC code: MMs00661296
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C23H24N2O3S/c1-15-10-22(24-19-7-5-4-6-18(15)19)29-14-23(26)25-9-8-16-11-20(27-2)21(28-3)12-17(16)13-25/h4-7,10-12H,8-9,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.89911  SlogP: 4.50379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402539  Sterimol/B1: 2.96143  Sterimol/B2: 4.31086  Sterimol/B3: 4.7288
  Sterimol/B4: 7.71565  Sterimol/L: 18.9115 
 
 Surface and Volume Properties
  Accessible surface: 695.391  Positive charged surface: 474.567  Negative charged surface: 215.514  Volume: 391.75
  Hydrophobic surface: 592.731  Hydrophilic surface: 102.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.