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ENAMINE-ZINC03256511

 MMsINC code: MMs01333811
Type: Neutral
Formula: C19H23N3O5S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)N2CCC(CC2)C(=O)N)cc1
InChI:   InChI=1/C19H23N3O5S2/c1-21(29(25,26)18-3-2-12-28-18)15-4-6-16(7-5-15)27-13-17(23)22-10-8-14(9-11-22)19(20)24/h2-7,12,14H,8-11,13H2,1H3,(H2,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.541 g/mol  logS: -3.79169  SlogP: 1.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034167  Sterimol/B1: 2.69315  Sterimol/B2: 3.77486  Sterimol/B3: 4.80193
  Sterimol/B4: 7.83205  Sterimol/L: 17.9346 
 
 Surface and Volume Properties
  Accessible surface: 678.392  Positive charged surface: 396.712  Negative charged surface: 281.68  Volume: 380
  Hydrophobic surface: 480.372  Hydrophilic surface: 198.02
 
 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.