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ACROSORGANICS-ZINC00091633

MMsINC code: MMs00003928

Type: Neutral
Formula: C₇H₇NO₂S

SMILES:

S(C)c1ncccc1C(O)=O

InChI:

InChI=1/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7183 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.204 g/mol	logS: -1.4288	SlogP: 1.5017	Reactive groups: 0

Topological Properties
Globularity: 0.0180512	Sterimol/B1: 2.37445	Sterimol/B2: 2.37594	Sterimol/B3: 3.62101
Sterimol/B4: 5.36768	Sterimol/L: 10.0524

Surface and Volume Properties
Accessible surface: 338.134	Positive charged surface: 208.34	Negative charged surface: 129.794	Volume: 149.625
Hydrophobic surface: 208.459	Hydrophilic surface: 129.675

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

MMs00003929
ACROSORGANICS-ZINC00091633