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CHEMDIV-ZINC06901454

 MMsINC code: MMs01059305
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NCc2ccccc2C)cc1
InChI:   InChI=1/C23H27N3O3S/c1-18-7-3-4-8-20(18)16-24-23(27)17-25-14-11-19-15-21(9-10-22(19)25)30(28,29)26-12-5-2-6-13-26/h3-4,7-11,14-15H,2,5-6,12-13,16-17H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.65089  SlogP: 3.97352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289609  Sterimol/B1: 2.4942  Sterimol/B2: 3.77657  Sterimol/B3: 3.85022
  Sterimol/B4: 8.34302  Sterimol/L: 21.3373 
 
 Surface and Volume Properties
  Accessible surface: 709.247  Positive charged surface: 437.503  Negative charged surface: 265.986  Volume: 406.125
  Hydrophobic surface: 600.709  Hydrophilic surface: 108.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.