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ASINEX-ZINC00090808

MMsINC code: MMs00073299

Type: Neutral
Formula: C₇H₇NO₂S

SMILES:

S(CC(O)=O)c1ncccc1

InChI:

InChI=1/C7H7NO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.204 g/mol	logS: -1.45524	SlogP: 1.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0103372	Sterimol/B1: 2.37386	Sterimol/B2: 2.37625	Sterimol/B3: 3.141
Sterimol/B4: 4.70121	Sterimol/L: 12.2635

Surface and Volume Properties
Accessible surface: 350.376	Positive charged surface: 207.764	Negative charged surface: 142.612	Volume: 149
Hydrophobic surface: 205.298	Hydrophilic surface: 145.078

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

MMs00073300
ASINEX-ZINC00090808