MMsINC Database Search


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MMsINC code: MMs02661517

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H21NO2S/c1-13-5-9-15(10-6-13)18-21(19,20)16-11-7-14(8-12-16)17(2,3)4/h5-12,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8356 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.54022	SlogP: 4.09332	Reactive groups: 0

Topological Properties
Globularity: 0.140174	Sterimol/B1: 2.12457	Sterimol/B2: 3.79372	Sterimol/B3: 3.87669
Sterimol/B4: 8.7695	Sterimol/L: 13.9161

Surface and Volume Properties
Accessible surface: 540.326	Positive charged surface: 316.808	Negative charged surface: 223.519	Volume: 298.625
Hydrophobic surface: 409.313	Hydrophilic surface: 131.013

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.