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ENAMINE-ZINC02659156

 MMsINC code: MMs01281001
Type: Neutral
Formula: C18H21N3O5S
SMILES:   s1cccc1\C=C\C(OCC(=O)C=1C(=O)N(C)C(=O)N(CC(C)C)C=1N)=O
InChI:   InChI=1/C18H21N3O5S/c1-11(2)9-21-16(19)15(17(24)20(3)18(21)25)13(22)10-26-14(23)7-6-12-5-4-8-27-12/h4-8,11H,9-10,19H2,1-3H3/b7-6+

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Potential Energy
Epot(MMFF94)=36.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -3.80744  SlogP: 1.5939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020602  Sterimol/B1: 2.46504  Sterimol/B2: 4.26976  Sterimol/B3: 4.54718
  Sterimol/B4: 5.72702  Sterimol/L: 20.7245 
 
 Surface and Volume Properties
  Accessible surface: 642.221  Positive charged surface: 388.985  Negative charged surface: 253.236  Volume: 350.25
  Hydrophobic surface: 446.957  Hydrophilic surface: 195.264
 
 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.