MMsINC Database Search


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MMsINC code: MMs00437217

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)CCO

InChI:

InChI=1/C11H15NO2S/c1-9-2-4-10(5-3-9)12-11(14)8-15-7-6-13/h2-5,13H,6-8H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4133 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.85023	SlogP: 1.65902	Reactive groups: 0

Topological Properties
Globularity: 0.0173174	Sterimol/B1: 2.67567	Sterimol/B2: 2.87953	Sterimol/B3: 2.97326
Sterimol/B4: 4.8459	Sterimol/L: 16.9986

Surface and Volume Properties
Accessible surface: 475.891	Positive charged surface: 317.513	Negative charged surface: 158.378	Volume: 218.75
Hydrophobic surface: 348.289	Hydrophilic surface: 127.602

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: no related molecules available.