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NCID-ZINC04428597

 MMsINC code: MMs02386911
Type: Ionized
Formula: C13H10N4O4S-2
SMILES:   S(=O)([O-])(=[NH])c1ccc(N=NNc2ccc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C13H12N4O4S/c14-22(20,21)12-7-5-11(6-8-12)16-17-15-10-3-1-9(2-4-10)13(18)19/h1-8H,(H4,14,15,16,18,19,20,21)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.313 g/mol  logS: -3.45582  SlogP: 1.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282387  Sterimol/B1: 3.07134  Sterimol/B2: 3.24345  Sterimol/B3: 3.37242
  Sterimol/B4: 5.18218  Sterimol/L: 18.0194 
 
 Surface and Volume Properties
  Accessible surface: 534.672  Positive charged surface: 213.847  Negative charged surface: 320.826  Volume: 264.75
  Hydrophobic surface: 317.478  Hydrophilic surface: 217.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 5  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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Parent related molecule:


MMs02386910
NCID-ZINC04428597