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MMsINC code: MMs00110888

Type: Neutral
Formula: C₁₁H₁₁NO₂S

SMILES:

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

InChI:

InChI=1/C11H11NO2S/c1-7(11(13)14)15-10-6-12-9-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4306 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -3.01923	SlogP: 2.7331	Reactive groups: 0

Topological Properties
Globularity: 0.0387291	Sterimol/B1: 2.3929	Sterimol/B2: 3.27619	Sterimol/B3: 3.66191
Sterimol/B4: 4.8034	Sterimol/L: 13.9802

Surface and Volume Properties
Accessible surface: 414.268	Positive charged surface: 218.272	Negative charged surface: 190.247	Volume: 202.75
Hydrophobic surface: 235.74	Hydrophilic surface: 178.528

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00110889
ASINEX-ZINC00291774