MMsINC Database Search


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MMsINC code: MMs00255764

Type: Neutral
Formula: C₉H₇NO₂S

SMILES:

s1c2cc(ccc2nc1C)C(O)=O

InChI:

InChI=1/C9H7NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.216 kcal/mol

Physical Properties
Molecular Weight: 193.226 g/mol	logS: -2.03168	SlogP: 2.30292	Reactive groups: 0

Topological Properties
Globularity: 0.00851225	Sterimol/B1: 2.1922	Sterimol/B2: 2.51208	Sterimol/B3: 3.69073
Sterimol/B4: 4.25672	Sterimol/L: 12.8429

Surface and Volume Properties
Accessible surface: 372.443	Positive charged surface: 194.785	Negative charged surface: 177.659	Volume: 168.125
Hydrophobic surface: 251.871	Hydrophilic surface: 120.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00255765
ASINEX-ZINC01690268