MMsINC Database Search


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MMsINC code: MMs01517468

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H21NO2S/c1-11-8-14(4)17(15(5)9-11)18-21(19,20)16-7-6-12(2)13(3)10-16/h6-10,18H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1733 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.78942	SlogP: 4.0295	Reactive groups: 0

Topological Properties
Globularity: 0.232932	Sterimol/B1: 3.98233	Sterimol/B2: 4.34909	Sterimol/B3: 4.64006
Sterimol/B4: 6.84189	Sterimol/L: 13.0777

Surface and Volume Properties
Accessible surface: 521.88	Positive charged surface: 309.345	Negative charged surface: 212.534	Volume: 297.375
Hydrophobic surface: 455.513	Hydrophilic surface: 66.367

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.