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MMsINC code: MMs01812078

Type: Ionized
Formula: C₉H₇N₂O₂S-

SMILES:

SCc1[nH]c2cc(ccc2n1)C(=O)[O-]

InChI:

InChI=1/C9H8N2O2S/c12-9(13)5-1-2-6-7(3-5)11-8(4-14)10-6/h1-3,14H,4H2,(H,10,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5147 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -2.82827	SlogP: 0.6226	Reactive groups: 1

Topological Properties
Globularity: 0.019522	Sterimol/B1: 2.75445	Sterimol/B2: 3.20571	Sterimol/B3: 3.24175
Sterimol/B4: 5.14117	Sterimol/L: 13.534

Surface and Volume Properties
Accessible surface: 387.569	Positive charged surface: 183.119	Negative charged surface: 204.45	Volume: 177.75
Hydrophobic surface: 190.896	Hydrophilic surface: 196.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01812077
IBS-ZINC02237034