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MMsINC code: MMs00504157

Type: Neutral
Formula: C₁₁H₁₁NO₂S

SMILES:

S(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H11NO2S/c1-12-6-10(15-7-11(13)14)8-4-2-3-5-9(8)12/h2-6H,7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8295 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -2.58603	SlogP: 2.7142	Reactive groups: 0

Topological Properties
Globularity: 0.0126315	Sterimol/B1: 2.1205	Sterimol/B2: 2.37923	Sterimol/B3: 2.51264
Sterimol/B4: 7.54961	Sterimol/L: 14.0703

Surface and Volume Properties
Accessible surface: 428.011	Positive charged surface: 252.34	Negative charged surface: 170.107	Volume: 205.75
Hydrophobic surface: 283.638	Hydrophilic surface: 144.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00504158
CHEMBLOCK-ZINC00318598