MMsINC Database Search


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MMsINC code: MMs01403168

Type: Neutral
Formula: C₁₁H₁₁NO₂S

SMILES:

s1c2c(nc1COC(=O)CC)cccc2

InChI:

InChI=1/C11H11NO2S/c1-2-11(13)14-7-10-12-8-5-3-4-6-9(8)15-10/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8946 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -2.49267	SlogP: 3.0159	Reactive groups: 1

Topological Properties
Globularity: 0.0506883	Sterimol/B1: 2.73436	Sterimol/B2: 3.72615	Sterimol/B3: 3.79507
Sterimol/B4: 4.18816	Sterimol/L: 15.184

Surface and Volume Properties
Accessible surface: 445.533	Positive charged surface: 258.724	Negative charged surface: 186.809	Volume: 204.25
Hydrophobic surface: 356.403	Hydrophilic surface: 89.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.