MMsINC Database Search


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MMsINC code: MMs01750923

Type: Neutral
Formula: C₁₁H₉NO₂S

SMILES:

s1c(-c2ccccc2)c(nc1C)C(O)=O

InChI:

InChI=1/C11H9NO2S/c1-7-12-9(11(13)14)10(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7604 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -2.7643	SlogP: 2.81672	Reactive groups: 0

Topological Properties
Globularity: 0.076876	Sterimol/B1: 2.75333	Sterimol/B2: 2.78101	Sterimol/B3: 3.10367
Sterimol/B4: 6.35458	Sterimol/L: 12.7887

Surface and Volume Properties
Accessible surface: 416.254	Positive charged surface: 223.8	Negative charged surface: 192.454	Volume: 198.625
Hydrophobic surface: 320.349	Hydrophilic surface: 95.905

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

MMs01750924
IBS-ZINC00541090