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ASINEX-ZINC00879186

 MMsINC code: MMs00205082
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1c2c(ncc1)cccc2
InChI:   InChI=1/C20H19N3O4S/c24-20(22-19-9-10-21-18-4-2-1-3-17(18)19)15-5-7-16(8-6-15)28(25,26)23-11-13-27-14-12-23/h1-10H,11-14H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.14845  SlogP: 2.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371174  Sterimol/B1: 2.50194  Sterimol/B2: 3.85669  Sterimol/B3: 3.93698
  Sterimol/B4: 7.21262  Sterimol/L: 18.8245 
 
 Surface and Volume Properties
  Accessible surface: 626.917  Positive charged surface: 391.14  Negative charged surface: 230.599  Volume: 355.125
  Hydrophobic surface: 504.447  Hydrophilic surface: 122.47
 
 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.