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ASINEX-ZINC00111268

 MMsINC code: MMs00076655
Type: Neutral
Formula: C8H9N3O3S
SMILES:   S(=O)(=O)(NC)c1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C8H9N3O3S/c1-9-15(13,14)5-2-3-6-7(4-5)11-8(12)10-6/h2-4,9H,1H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.67528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -1.44453  SlogP: 0.5521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998505  Sterimol/B1: 2.35901  Sterimol/B2: 2.50149  Sterimol/B3: 4.66504
  Sterimol/B4: 5.39279  Sterimol/L: 11.5782 
 
 Surface and Volume Properties
  Accessible surface: 396.005  Positive charged surface: 244.488  Negative charged surface: 151.517  Volume: 182.25
  Hydrophobic surface: 185.577  Hydrophilic surface: 210.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.