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PUBCHEM-ZINC06998042

 MMsINC code: MMs03909072
Type: Ionized
Formula: C10H11N7O5S
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)Cn2nc[n+](N[N+](=O)[O-])c2)cc1
InChI:   InChI=1/C10H11N7O5S/c11-23(21,22)9-3-1-8(2-4-9)13-10(18)5-15-7-16(6-12-15)14-17(19)20/h1-4,6-7,14H,5H2,(H2-,11,13,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.308 g/mol  logS: -2.847  SlogP: -1.2175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0364312  Sterimol/B1: 2.7228  Sterimol/B2: 3.62959  Sterimol/B3: 4.06963
  Sterimol/B4: 4.75713  Sterimol/L: 17.7175 
 
 Surface and Volume Properties
  Accessible surface: 533.384  Positive charged surface: 255.529  Negative charged surface: 277.855  Volume: 261
  Hydrophobic surface: 213.131  Hydrophilic surface: 320.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03909071
PUBCHEM-ZINC06998042