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ASINEX-ZINC00805543

 MMsINC code: MMs00172415
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S(=O)(=O)(NNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC)c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O5S/c1-3-22-15-7-5-4-6-14(15)17(23)16(19(22)25)18(24)20-21-28(26,27)13-10-8-12(2)9-11-13/h4-11,21,23H,3H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.79345  SlogP: 1.64032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136472  Sterimol/B1: 2.74128  Sterimol/B2: 3.19732  Sterimol/B3: 6.12627
  Sterimol/B4: 6.87765  Sterimol/L: 15.6034 
 
 Surface and Volume Properties
  Accessible surface: 632.238  Positive charged surface: 338.377  Negative charged surface: 293.861  Volume: 352.5
  Hydrophobic surface: 435.599  Hydrophilic surface: 196.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.