MMsINC Database Search


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MMsINC code: MMs01991412

Type: Neutral
Formula: C₁₀H₈N₂O₂S

SMILES:

s1c(ccc1C(O)=O)-c1ccc(nc1)N

InChI:

InChI=1/C10H8N2O2S/c11-9-4-1-6(5-12-9)7-2-3-8(15-7)10(13)14/h1-5H,(H2,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7676 kcal/mol

Physical Properties
Molecular Weight: 220.252 g/mol	logS: -2.33013	SlogP: 2.0905	Reactive groups: 0

Topological Properties
Globularity: 2.12166e-07	Sterimol/B1: 2.17703	Sterimol/B2: 2.19297	Sterimol/B3: 2.49516
Sterimol/B4: 5.0008	Sterimol/L: 14.0552

Surface and Volume Properties
Accessible surface: 401.623	Positive charged surface: 216.536	Negative charged surface: 185.087	Volume: 193.25
Hydrophobic surface: 212.523	Hydrophilic surface: 189.1

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

MMs01991413
IFLAB-ZINC02458589