MMsINC Database Search


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MMsINC code: MMs00020125

Type: Ionized
Formula: C₈H₇N₂O₂S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5994 kcal/mol

Physical Properties
Molecular Weight: 195.222 g/mol	logS: -2.7991	SlogP: -0.2944	Reactive groups: 0

Topological Properties
Globularity: 1.63188e-07	Sterimol/B1: 2.32877	Sterimol/B2: 2.33723	Sterimol/B3: 3.31823
Sterimol/B4: 4.94299	Sterimol/L: 12.6819

Surface and Volume Properties
Accessible surface: 374.894	Positive charged surface: 166.369	Negative charged surface: 208.525	Volume: 171.125
Hydrophobic surface: 135.897	Hydrophilic surface: 238.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00020124
ALFAAESAR-ZINC00156359