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MMsINC code: MMs00125082

Type: Neutral
Formula: C₉H₈N₂O₂S₂

SMILES:

s1c2cc(N)ccc2nc1SCC(O)=O

InChI:

InChI=1/C9H8N2O2S2/c10-5-1-2-6-7(3-5)15-9(11-6)14-4-8(12)13/h1-3H,4,10H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5526 kcal/mol

Physical Properties
Molecular Weight: 240.307 g/mol	logS: -3.40985	SlogP: 2.0552	Reactive groups: 0

Topological Properties
Globularity: 0.00501167	Sterimol/B1: 2.37451	Sterimol/B2: 2.37559	Sterimol/B3: 2.4829
Sterimol/B4: 5.85386	Sterimol/L: 14.9003

Surface and Volume Properties
Accessible surface: 426.733	Positive charged surface: 226.683	Negative charged surface: 200.05	Volume: 200
Hydrophobic surface: 206.049	Hydrophilic surface: 220.684

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00125083
ASINEX-ZINC00367819