MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MAYBRIDGE-ZINC00091770

MMsINC code: MMs02130395

Type: Neutral
Formula: C₈H₉NO₂S

SMILES:

S(CC)c1ncccc1C(O)=O

InChI:

InChI=1/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -1.75601	SlogP: 1.8918	Reactive groups: 0

Topological Properties
Globularity: 0.021263	Sterimol/B1: 2.37464	Sterimol/B2: 2.37585	Sterimol/B3: 4.2768
Sterimol/B4: 5.21949	Sterimol/L: 11.257

Surface and Volume Properties
Accessible surface: 373.783	Positive charged surface: 250.355	Negative charged surface: 123.429	Volume: 165.625
Hydrophobic surface: 227.302	Hydrophilic surface: 146.481

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02130396
MAYBRIDGE-ZINC00091770