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CHEMDIV-ZINC04919602

 MMsINC code: MMs00967234
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(C)c(cc1)C)c1cccnc1
InChI:   InChI=1/C19H23N3O3S/c1-14-7-8-17(11-15(14)2)21-19(23)16-5-4-10-22(13-16)26(24,25)18-6-3-9-20-12-18/h3,6-9,11-12,16H,4-5,10,13H2,1-2H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.29343  SlogP: 2.73784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484651  Sterimol/B1: 2.70643  Sterimol/B2: 3.60716  Sterimol/B3: 4.87322
  Sterimol/B4: 6.90525  Sterimol/L: 17.929 
 
 Surface and Volume Properties
  Accessible surface: 626.667  Positive charged surface: 400.762  Negative charged surface: 225.904  Volume: 347.875
  Hydrophobic surface: 524.761  Hydrophilic surface: 101.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.