MMsINC Database Search


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MMsINC code: MMs02512008

Type: Ionized
Formula: C₈H₆N₅O₄S₃-

SMILES:

s1c(nnc1S(=O)([O-])=[NH])NSc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H6N5O4S3/c9-20(16,17)8-11-10-7(18-8)12-19-6-3-1-5(2-4-6)13(14)15/h1-4H,(H2-,9,10,12,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6058 kcal/mol

Physical Properties
Molecular Weight: 332.365 g/mol	logS: -5.50861	SlogP: 1.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0404675	Sterimol/B1: 2.67929	Sterimol/B2: 3.42107	Sterimol/B3: 3.86915
Sterimol/B4: 5.57835	Sterimol/L: 16.1405

Surface and Volume Properties
Accessible surface: 493.38	Positive charged surface: 137.454	Negative charged surface: 355.926	Volume: 237.375
Hydrophobic surface: 233.425	Hydrophilic surface: 259.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02512007
NCID-ZINC05925104