MMsINC Database Search


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MMsINC code: MMs03755018

Type: Ionized
Formula: C₁₆H₁₀N₃O₈S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])
c2c1cccc2

InChI:

InChI=1/C16H11N3O8S/c20-14-8-15(28(25,26)27)10-3-1-2-4-11(10)16(14)17-12-6-5-9(18(21)22)7-13(12)19(23)24/h1-8,17,20H,(H,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.396 kcal/mol

Physical Properties
Molecular Weight: 404.335 g/mol	logS: -6.22318	SlogP: 3.0095	Reactive groups: 0

Topological Properties
Globularity: 0.0874434	Sterimol/B1: 3.27171	Sterimol/B2: 3.75576	Sterimol/B3: 4.05746
Sterimol/B4: 7.68641	Sterimol/L: 15.8177

Surface and Volume Properties
Accessible surface: 557.491	Positive charged surface: 186.651	Negative charged surface: 363.35	Volume: 309.375
Hydrophobic surface: 269.243	Hydrophilic surface: 288.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03755017
PUBCHEM-ZINC06475114