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CHEMDIV-ZINC04927720

 MMsINC code: MMs00968857
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nc([nH]c1-c1ccc(cc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O2S/c1-16-7-9-17(10-8-16)22-24(30-15-21(28)25-19-5-3-4-6-19)27-23(26-22)18-11-13-20(29-2)14-12-18/h7-14,19H,3-6,15H2,1-2H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -8.05539  SlogP: 5.21162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296772  Sterimol/B1: 1.969  Sterimol/B2: 3.38578  Sterimol/B3: 3.45068
  Sterimol/B4: 14.853  Sterimol/L: 18.804 
 
 Surface and Volume Properties
  Accessible surface: 762.28  Positive charged surface: 513.651  Negative charged surface: 248.629  Volume: 417.25
  Hydrophobic surface: 660.583  Hydrophilic surface: 101.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.