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CHEMDIV-ZINC06818926

MMsINC code: MMs01042435

Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(n(c1)C)C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H23N3O5S/c1-3-27-19(24)14-6-8-15(9-7-14)20-18(23)17-12-16(13-21(17)2)28(25,26)22-10-4-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=78.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -3.0199  SlogP: 2.5978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315702  Sterimol/B1: 2.4316  Sterimol/B2: 3.72914  Sterimol/B3: 4.77536
  Sterimol/B4: 7.71566  Sterimol/L: 20.7665 
 
 Surface and Volume Properties
  Accessible surface: 684.124  Positive charged surface: 445.686  Negative charged surface: 238.438  Volume: 368.25
  Hydrophobic surface: 514.714  Hydrophilic surface: 169.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.