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ENAMINE-ZINC03460563

 MMsINC code: MMs01456969
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S(CC(=O)NCCC)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(CC)C
InChI:   InChI=1/C23H27N3O2S/c1-4-14-24-21(27)15-29-23-25-20-9-7-6-8-19(20)22(28)26(23)18-12-10-17(11-13-18)16(3)5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -7.67829  SlogP: 5.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348575  Sterimol/B1: 2.05659  Sterimol/B2: 3.42461  Sterimol/B3: 3.94187
  Sterimol/B4: 13.129  Sterimol/L: 19.5385 
 
 Surface and Volume Properties
  Accessible surface: 728.276  Positive charged surface: 483.245  Negative charged surface: 245.031  Volume: 404.625
  Hydrophobic surface: 558.812  Hydrophilic surface: 169.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.