MMsINC Database Search


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MMsINC code: MMs03293667

Type: Neutral
Formula: C₁₆H₁₅NO₂S

SMILES:

s1c2c(nc1CC(O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C16H15NO2S/c1-19-12-8-6-11(7-9-12)14(18)10-16-17-13-4-2-3-5-15(13)20-16/h2-9,14,18H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3113 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -3.55258	SlogP: 3.67647	Reactive groups: 0

Topological Properties
Globularity: 0.019228	Sterimol/B1: 2.45781	Sterimol/B2: 3.58935	Sterimol/B3: 3.61142
Sterimol/B4: 4.51787	Sterimol/L: 18.2223

Surface and Volume Properties
Accessible surface: 521.017	Positive charged surface: 314.638	Negative charged surface: 206.379	Volume: 271.375
Hydrophobic surface: 459.448	Hydrophilic surface: 61.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.