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CHEMDIV-ZINC06914110

 MMsINC code: MMs01060364
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CCC(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H19N3O4S/c1-2-25-14-9-7-13(8-10-14)19-18(22)12-11-17-20-15-5-3-4-6-16(15)26(23,24)21-17/h3-10H,2,11-12H2,1H3,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.22105  SlogP: 2.8261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158238  Sterimol/B1: 3.1109  Sterimol/B2: 3.81909  Sterimol/B3: 4.52826
  Sterimol/B4: 4.91984  Sterimol/L: 21.274 
 
 Surface and Volume Properties
  Accessible surface: 640.039  Positive charged surface: 382.397  Negative charged surface: 257.643  Volume: 331.25
  Hydrophobic surface: 461.432  Hydrophilic surface: 178.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.