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ASINEX-ZINC00265792

MMsINC code: MMs00102962

Type: Ionized
Formula: C13H12N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H12N3O4S/c14-21(19,20)13-7-3-11(4-8-13)15-9-10-1-5-12(6-2-10)16(17)18/h1-8,15H,9H2,(H-,14,19,20)/q-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -3.99047  SlogP: 2.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627968  Sterimol/B1: 2.4294  Sterimol/B2: 2.92484  Sterimol/B3: 4.40568
  Sterimol/B4: 4.8472  Sterimol/L: 17.2854 
 
 Surface and Volume Properties
  Accessible surface: 518.146  Positive charged surface: 218.199  Negative charged surface: 299.947  Volume: 258.25
  Hydrophobic surface: 314.997  Hydrophilic surface: 203.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 3  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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MMs00102961
ASINEX-ZINC00265792