MMsINC Database Search


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MMsINC code: MMs00255765

Type: Ionized
Formula: C₉H₆NO₂S-

SMILES:

s1c2cc(ccc2nc1C)C(=O)[O-]

InChI:

InChI=1/C9H7NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2561 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -2.29213	SlogP: 0.96822	Reactive groups: 0

Topological Properties
Globularity: 0.010182	Sterimol/B1: 2.37398	Sterimol/B2: 2.37492	Sterimol/B3: 3.58893
Sterimol/B4: 4.35187	Sterimol/L: 12.3453

Surface and Volume Properties
Accessible surface: 364.974	Positive charged surface: 159.088	Negative charged surface: 205.886	Volume: 165.875
Hydrophobic surface: 250.544	Hydrophilic surface: 114.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00255764
ASINEX-ZINC01690268