MMsINC Database Search


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MMsINC code: MMs00065474

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

S(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO2S/c12-10(13)6-14-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4497 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -2.69202	SlogP: 2.3446	Reactive groups: 0

Topological Properties
Globularity: 0.00655462	Sterimol/B1: 2.3741	Sterimol/B2: 2.376	Sterimol/B3: 2.43645
Sterimol/B4: 5.74907	Sterimol/L: 14.109

Surface and Volume Properties
Accessible surface: 400.264	Positive charged surface: 208.599	Negative charged surface: 185.822	Volume: 189.875
Hydrophobic surface: 223.646	Hydrophilic surface: 176.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00065475
ASINEX-ZINC00052315