MMsINC Database Search


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MMsINC code: MMs01517437

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1cc2CCCc2cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19NO2S/c1-12-6-9-17(10-13(12)2)21(19,20)18-16-8-7-14-4-3-5-15(14)11-16/h6-11,18H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1766 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -5.35558	SlogP: 3.59288	Reactive groups: 0

Topological Properties
Globularity: 0.189195	Sterimol/B1: 2.38412	Sterimol/B2: 3.17933	Sterimol/B3: 4.90945
Sterimol/B4: 7.84487	Sterimol/L: 13.7875

Surface and Volume Properties
Accessible surface: 531.548	Positive charged surface: 319.618	Negative charged surface: 211.93	Volume: 287.75
Hydrophobic surface: 451.757	Hydrophilic surface: 79.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.