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PUBCHEM-ZINC05377260

MMsINC code: MMs03250713

Type: Neutral
Formula: C13H11N3O6S
SMILES:   s1c(NC(Cc2ccccc2)C(O)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O6S/c17-13(18)9(6-8-4-2-1-3-5-8)14-12-10(15(19)20)7-11(23-12)16(21)22/h1-5,7,9,14H,6H2,(H,17,18)/t9-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.312 g/mol  logS: -4.86328  SlogP: 2.67227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257088  Sterimol/B1: 2.43435  Sterimol/B2: 3.95191  Sterimol/B3: 5.36093
  Sterimol/B4: 8.49651  Sterimol/L: 13.1056 
 
 Surface and Volume Properties
  Accessible surface: 522.607  Positive charged surface: 205.352  Negative charged surface: 317.255  Volume: 269
  Hydrophobic surface: 283.44  Hydrophilic surface: 239.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03250714
PUBCHEM-ZINC05377260