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CHEMDIV-ZINC06901371

 MMsINC code: MMs01059255
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C19H25N3O4S/c23-19(20-13-16-4-3-11-26-16)14-21-10-7-15-12-17(5-6-18(15)21)27(24,25)22-8-1-2-9-22/h5-7,10,12,16H,1-4,8-9,11,13-14H2,(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -2.90232  SlogP: 1.9874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469737  Sterimol/B1: 3.777  Sterimol/B2: 3.88865  Sterimol/B3: 4.21466
  Sterimol/B4: 6.49639  Sterimol/L: 20.214 
 
 Surface and Volume Properties
  Accessible surface: 670.579  Positive charged surface: 464.954  Negative charged surface: 200.095  Volume: 363.25
  Hydrophobic surface: 547.51  Hydrophilic surface: 123.069
 
 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.