MMsINC Database Search


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MMsINC code: MMs00433935

Type: Ionized
Formula: C₁₁H₆NO₄S-

SMILES:

s1c(ccc1C(=O)[O-])-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H7NO4S/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3687 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -4.60681	SlogP: 1.6868	Reactive groups: 0

Topological Properties
Globularity: 0.0253457	Sterimol/B1: 2.31542	Sterimol/B2: 2.60718	Sterimol/B3: 3.23043
Sterimol/B4: 4.7208	Sterimol/L: 14.7217

Surface and Volume Properties
Accessible surface: 421.831	Positive charged surface: 136.973	Negative charged surface: 284.858	Volume: 201.375
Hydrophobic surface: 249.767	Hydrophilic surface: 172.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00433934
ASINEX-ZINC05006119