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CHEMDIV-ZINC06818899

 MMsINC code: MMs01042409
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(n(c1)C)C(=O)N(CC)c1ccccc1
InChI:   InChI=1/C18H23N3O3S/c1-3-21(15-9-5-4-6-10-15)18(22)17-13-16(14-19(17)2)25(23,24)20-11-7-8-12-20/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -2.53218  SlogP: 2.8355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872743  Sterimol/B1: 2.20084  Sterimol/B2: 3.87527  Sterimol/B3: 4.25219
  Sterimol/B4: 7.78132  Sterimol/L: 16.829 
 
 Surface and Volume Properties
  Accessible surface: 585.216  Positive charged surface: 383.609  Negative charged surface: 201.608  Volume: 337
  Hydrophobic surface: 477.001  Hydrophilic surface: 108.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.