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PUBCHEM-ZINC06998042

 MMsINC code: MMs03909071
Type: Neutral
Formula: C10H12N7O5S+
SMILES:   S(=O)(=O)(N)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)/p+1

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Potential Energy
Epot(MMFF94)=109.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.316 g/mol  logS: -2.82261  SlogP: -1.5417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318648  Sterimol/B1: 2.81339  Sterimol/B2: 3.97644  Sterimol/B3: 4.03867
  Sterimol/B4: 4.5685  Sterimol/L: 18.5497 
 
 Surface and Volume Properties
  Accessible surface: 544.021  Positive charged surface: 296.806  Negative charged surface: 247.215  Volume: 264.125
  Hydrophobic surface: 197.728  Hydrophilic surface: 346.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03909072
PUBCHEM-ZINC06998042