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ASINEX-ZINC00846667

 MMsINC code: MMs00190395
Type: Neutral
Formula: C18H15N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)C(=O)C)cc1
InChI:   InChI=1/C18H15N3O4S2/c1-12(22)13-2-4-14(5-3-13)17(23)20-15-6-8-16(9-7-15)27(24,25)21-18-19-10-11-26-18/h2-11H,1H3,(H,19,21)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.80035  SlogP: 3.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254974  Sterimol/B1: 3.23081  Sterimol/B2: 3.66106  Sterimol/B3: 3.78966
  Sterimol/B4: 6.65818  Sterimol/L: 18.6172 
 
 Surface and Volume Properties
  Accessible surface: 616.85  Positive charged surface: 316.21  Negative charged surface: 300.64  Volume: 339.125
  Hydrophobic surface: 424.039  Hydrophilic surface: 192.811
 
 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.