MMsINC Database Search


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MMsINC code: MMs03755017

Type: Neutral
Formula: C₁₆H₁₁N₃O₈S

SMILES:

S(O)(=O)(=O)c1cc(O)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c
1cccc2

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.969 kcal/mol

Physical Properties
Molecular Weight: 405.343 g/mol	logS: -6.15166	SlogP: 2.7864	Reactive groups: 0

Topological Properties
Globularity: 0.10286	Sterimol/B1: 3.40478	Sterimol/B2: 4.044	Sterimol/B3: 4.92835
Sterimol/B4: 7.63115	Sterimol/L: 15.107

Surface and Volume Properties
Accessible surface: 554.348	Positive charged surface: 211.064	Negative charged surface: 335.507	Volume: 305.875
Hydrophobic surface: 267.489	Hydrophilic surface: 286.859

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03755018
PUBCHEM-ZINC06475114