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CHEMDIV-ZINC06914218

 MMsINC code: MMs01060417
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C20H23N3O3S/c1-14(13-20(24)21-15(2)16-8-4-3-5-9-16)12-19-22-17-10-6-7-11-18(17)27(25,26)23-19/h3-11,14-15H,12-13H2,1-2H3,(H,21,24)(H,22,23)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=32.6542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -4.8317  SlogP: 3.3977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415102  Sterimol/B1: 2.34659  Sterimol/B2: 4.31662  Sterimol/B3: 5.1855
  Sterimol/B4: 5.26122  Sterimol/L: 19.5413 
 
 Surface and Volume Properties
  Accessible surface: 656.15  Positive charged surface: 373.15  Negative charged surface: 283  Volume: 356.875
  Hydrophobic surface: 489.892  Hydrophilic surface: 166.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.