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MMsINC code: MMs01228506

Type: Neutral
Formula: C₈H₈N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5829 kcal/mol

Physical Properties
Molecular Weight: 196.23 g/mol	logS: -2.53865	SlogP: 1.0403	Reactive groups: 0

Topological Properties
Globularity: 0.027375	Sterimol/B1: 2.47697	Sterimol/B2: 2.51783	Sterimol/B3: 3.48839
Sterimol/B4: 6.37965	Sterimol/L: 11.5816

Surface and Volume Properties
Accessible surface: 372.583	Positive charged surface: 201.474	Negative charged surface: 171.109	Volume: 168
Hydrophobic surface: 129.982	Hydrophilic surface: 242.601

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01228507
ENAMINE-ZINC00337009