MMsINC Database Search


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MMsINC code: MMs03211072

Type: Neutral
Formula: C₁₅H₁₉NO₂S

SMILES:

SCCNCC(O)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H19NO2S/c17-13(10-16-8-9-19)11-18-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,16-17,19H,8-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0058 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -3.866	SlogP: 2.0989	Reactive groups: 1

Topological Properties
Globularity: 0.01857	Sterimol/B1: 2.40242	Sterimol/B2: 3.26742	Sterimol/B3: 3.48912
Sterimol/B4: 6.69715	Sterimol/L: 18.3558

Surface and Volume Properties
Accessible surface: 555.54	Positive charged surface: 343.264	Negative charged surface: 201.205	Volume: 276.25
Hydrophobic surface: 440.445	Hydrophilic surface: 115.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.