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ASINEX-ZINC03060634

 MMsINC code: MMs00284805
Type: Neutral
Formula: C8H9N3O5S
SMILES:   S(=O)(=O)(NCC(=O)N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H9N3O5S/c9-8(12)5-10-17(15,16)7-3-1-6(2-4-7)11(13)14/h1-4,10H,5H2,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.242 g/mol  logS: -2.29165  SlogP: -0.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114281  Sterimol/B1: 2.40111  Sterimol/B2: 4.20239  Sterimol/B3: 4.75391
  Sterimol/B4: 4.89768  Sterimol/L: 13.2795 
 
 Surface and Volume Properties
  Accessible surface: 428.504  Positive charged surface: 190.167  Negative charged surface: 238.337  Volume: 199.125
  Hydrophobic surface: 149.722  Hydrophilic surface: 278.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.