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ENAMINE-ZINC03336378

 MMsINC code: MMs01380077
Type: Neutral
Formula: C18H23N3O5S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCCC)ccc2)cc1
InChI:   InChI=1/C18H23N3O5S2/c1-4-12-19-27(23,24)17-7-5-6-14(13-17)18(22)20-15-8-10-16(11-9-15)28(25,26)21(2)3/h5-11,13,19H,4,12H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.53 g/mol  logS: -3.63539  SlogP: 1.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038674  Sterimol/B1: 2.2642  Sterimol/B2: 2.80279  Sterimol/B3: 4.92386
  Sterimol/B4: 9.25566  Sterimol/L: 18.6803 
 
 Surface and Volume Properties
  Accessible surface: 692.084  Positive charged surface: 418.489  Negative charged surface: 273.595  Volume: 370.875
  Hydrophobic surface: 491.119  Hydrophilic surface: 200.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.