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ENAMINE-ZINC03225447

 MMsINC code: MMs01315781
Type: Neutral
Formula: C24H23N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23N3O3S/c1-17-6-10-20(11-7-17)27-31(29,30)21-12-8-18(9-13-21)24(28)25-15-14-19-16-26-23-5-3-2-4-22(19)23/h2-13,16,26-27H,14-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -5.78604  SlogP: 4.24959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503939  Sterimol/B1: 2.2351  Sterimol/B2: 2.99939  Sterimol/B3: 4.789
  Sterimol/B4: 9.12738  Sterimol/L: 20.5827 
 
 Surface and Volume Properties
  Accessible surface: 728.797  Positive charged surface: 408.887  Negative charged surface: 315.623  Volume: 405.875
  Hydrophobic surface: 557.716  Hydrophilic surface: 171.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.