MMsINC Database Search


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MMsINC code: MMs01794878

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)CCO

InChI:

InChI=1/C12H17NO2S/c1-9-3-4-11(10(2)7-9)13-12(15)8-16-6-5-14/h3-4,7,14H,5-6,8H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1231 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -3.0107	SlogP: 1.96744	Reactive groups: 0

Topological Properties
Globularity: 0.0217796	Sterimol/B1: 2.59866	Sterimol/B2: 2.86654	Sterimol/B3: 3.16689
Sterimol/B4: 5.84397	Sterimol/L: 17.1816

Surface and Volume Properties
Accessible surface: 493.798	Positive charged surface: 330.778	Negative charged surface: 163.019	Volume: 237.25
Hydrophobic surface: 372.34	Hydrophilic surface: 121.458

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.