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ENAMINE-ZINC02618691

 MMsINC code: MMs01253970
Type: Neutral
Formula: C18H19N3O5S
SMILES:   s1cccc1C(=O)NNC(=O)COC(=O)CNC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H19N3O5S/c1-11-6-12(2)8-13(7-11)17(24)19-9-16(23)26-10-15(22)20-21-18(25)14-4-3-5-27-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,22)(H,21,25)

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Potential Energy
Epot(MMFF94)=88.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -4.91865  SlogP: 1.09914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00326659  Sterimol/B1: 1.969  Sterimol/B2: 2.51226  Sterimol/B3: 2.51475
  Sterimol/B4: 7.17809  Sterimol/L: 24.0381 
 
 Surface and Volume Properties
  Accessible surface: 692.587  Positive charged surface: 375.905  Negative charged surface: 316.682  Volume: 353.125
  Hydrophobic surface: 495.006  Hydrophilic surface: 197.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.