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MMsINC code: MMs03431091

Type: Ionized
Formula: C₁₈H₁₅N₄O₅S-

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NNc2cc(C(=O)[O-])c(O)cc2)cc1

InChI:

InChI=1/C18H16N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20-21,23H,(H,19,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1917 kcal/mol

Physical Properties
Molecular Weight: 399.407 g/mol	logS: -3.10378	SlogP: 1.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0446281	Sterimol/B1: 2.99224	Sterimol/B2: 3.44991	Sterimol/B3: 5.10512
Sterimol/B4: 6.95565	Sterimol/L: 18.6194

Surface and Volume Properties
Accessible surface: 626.097	Positive charged surface: 316.748	Negative charged surface: 309.349	Volume: 338.5
Hydrophobic surface: 381.293	Hydrophilic surface: 244.804

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03431090
PUBCHEM-ZINC05889717