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ASINEX-ZINC00800920

 MMsINC code: MMs00170142
Type: Neutral
Formula: C11H9N3O4S
SMILES:   S(CC(=O)N)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C11H9N3O4S/c12-9(15)4-19-11-14-13-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H2,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.276 g/mol  logS: -5.20871  SlogP: 1.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619133  Sterimol/B1: 2.34933  Sterimol/B2: 2.62239  Sterimol/B3: 2.78742
  Sterimol/B4: 4.93697  Sterimol/L: 17.6727 
 
 Surface and Volume Properties
  Accessible surface: 477.802  Positive charged surface: 275.648  Negative charged surface: 202.154  Volume: 228
  Hydrophobic surface: 208.577  Hydrophilic surface: 269.225
 
 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.