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ASINEX-ZINC00864245

MMsINC code: MMs00198673

Type: Ionized
Formula: C19H24N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCCC2)cc1
InChI:   InChI=1/C19H25N3O4S/c20-27(25,26)15-10-8-14(9-11-15)21-18(23)16-6-2-3-7-17(16)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H3,20,21,23,25,26)/p-1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -2.59016  SlogP: 2.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822924  Sterimol/B1: 2.77849  Sterimol/B2: 4.84083  Sterimol/B3: 5.75574
  Sterimol/B4: 6.3643  Sterimol/L: 16.7218 
 
 Surface and Volume Properties
  Accessible surface: 639.059  Positive charged surface: 383.404  Negative charged surface: 255.655  Volume: 358.625
  Hydrophobic surface: 460.537  Hydrophilic surface: 178.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00198672
ASINEX-ZINC00864245