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FDA-ZINC03830513

MMsINC code: MMs01726400

Type: Ionized
Formula: C17H16N3O6S2-
SMILES:   S1C2N(C(=O)C2NC(=O)CSc2ccncc2)C(C(=O)[O-])=C(C1)COC(=O)C
InChI:   InChI=1/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.462 g/mol  logS: -3.81036  SlogP: -0.8593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457799  Sterimol/B1: 3.4438  Sterimol/B2: 3.558  Sterimol/B3: 4.48853
  Sterimol/B4: 5.82743  Sterimol/L: 20.9681 
 
 Surface and Volume Properties
  Accessible surface: 665.309  Positive charged surface: 334.917  Negative charged surface: 303.215  Volume: 353.25
  Hydrophobic surface: 355.488  Hydrophilic surface: 309.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01726399
FDA-ZINC03830513