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PUBCHEM-ZINC05299071

MMsINC code: MMs03235541

Type: Ionized
Formula: C₁₉H₁₅N₄O₅S-

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1ccc(N=Nc2cc(C(=O)[O-])c(O)cc2)cc1

InChI:

InChI=1/C19H16N4O5S/c1-12-3-2-10-20-18(12)23-29(27,28)15-7-4-13(5-8-15)21-22-14-6-9-17(24)16(11-14)19(25)26/h2-11,24H,1H3,(H,20,23)(H,25,26)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7964 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.418 g/mol	logS: -4.02101	SlogP: 2.67532	Reactive groups: 0

Topological Properties
Globularity: 0.0891669	Sterimol/B1: 2.10579	Sterimol/B2: 4.72602	Sterimol/B3: 6.10207
Sterimol/B4: 6.39086	Sterimol/L: 17.4522

Surface and Volume Properties
Accessible surface: 643.281	Positive charged surface: 316.249	Negative charged surface: 327.031	Volume: 352.875
Hydrophobic surface: 443.953	Hydrophilic surface: 199.328

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 2	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:

MMs03235540
PUBCHEM-ZINC05299071