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CHEMDIV-ZINC06917289

 MMsINC code: MMs01061739
Type: Neutral
Formula: C18H22N4O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ncn(c1)CC(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H22N4O5S/c1-2-27-18(24)14-5-7-15(8-6-14)20-16(23)11-21-12-17(19-13-21)28(25,26)22-9-3-4-10-22/h5-8,12-13H,2-4,9-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=88.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.463 g/mol  logS: -3.36568  SlogP: 1.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299501  Sterimol/B1: 3.50819  Sterimol/B2: 3.63552  Sterimol/B3: 4.65973
  Sterimol/B4: 5.23106  Sterimol/L: 22.7605 
 
 Surface and Volume Properties
  Accessible surface: 695.839  Positive charged surface: 475.017  Negative charged surface: 220.823  Volume: 364.75
  Hydrophobic surface: 515.399  Hydrophilic surface: 180.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.