MMsINC Database Search


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MMsINC code: MMs01376434

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2494 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.22677	SlogP: 4.09332	Reactive groups: 0

Topological Properties
Globularity: 0.23322	Sterimol/B1: 2.40273	Sterimol/B2: 3.75094	Sterimol/B3: 4.91822
Sterimol/B4: 8.44091	Sterimol/L: 11.9547

Surface and Volume Properties
Accessible surface: 510.646	Positive charged surface: 298.791	Negative charged surface: 211.854	Volume: 298
Hydrophobic surface: 391.016	Hydrophilic surface: 119.63

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.