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PUBCHEM-ZINC06270350

MMsINC code: MMs03650939

Type: Neutral
Formula: C11H10N4O5S
SMILES:   S(=O)(=O)(NC=1N(C)C(=O)NC(=O)C=1N=O)c1ccccc1
InChI:   InChI=1/C11H10N4O5S/c1-15-9(8(13-18)10(16)12-11(15)17)14-21(19,20)7-5-3-2-4-6-7/h2-6,14H,1H3,(H,12,16,17)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.29 g/mol  logS: -2.78711  SlogP: 0.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451825  Sterimol/B1: 2.39387  Sterimol/B2: 2.535  Sterimol/B3: 3.96835
  Sterimol/B4: 6.71319  Sterimol/L: 14.0153 
 
 Surface and Volume Properties
  Accessible surface: 457.603  Positive charged surface: 222.151  Negative charged surface: 235.451  Volume: 241.5
  Hydrophobic surface: 261.459  Hydrophilic surface: 196.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.