MMsINC Database Search


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MMsINC code: MMs03333095

Type: Neutral
Formula: C₁₅H₁₉NO₂S

SMILES:

S(=O)(N(CC)CC)c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C15H19NO2S/c1-4-16(5-2)19(17)15-13-9-7-6-8-12(13)10-11-14(15)18-3/h6-11H,4-5H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6265 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -4.0306	SlogP: 3.2128	Reactive groups: 0

Topological Properties
Globularity: 0.142385	Sterimol/B1: 2.48467	Sterimol/B2: 2.90747	Sterimol/B3: 5.13583
Sterimol/B4: 7.86369	Sterimol/L: 12.9803

Surface and Volume Properties
Accessible surface: 477.838	Positive charged surface: 333.812	Negative charged surface: 138.923	Volume: 271.875
Hydrophobic surface: 408.543	Hydrophilic surface: 69.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.