MMsINC Database Search


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MMsINC code: MMs03835063

Type: Neutral
Formula: C₁₇H₂₃NO₂S₂

SMILES:

s1cccc1CCNS(=O)(=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C17H23NO2S2/c1-4-17(2,3)14-7-9-16(10-8-14)22(19,20)18-12-11-15-6-5-13-21-15/h5-10,13,18H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8267 kcal/mol

Physical Properties
Molecular Weight: 337.508 g/mol	logS: -5.3937	SlogP: 3.95667	Reactive groups: 0

Topological Properties
Globularity: 0.0778367	Sterimol/B1: 3.41882	Sterimol/B2: 3.46433	Sterimol/B3: 4.31477
Sterimol/B4: 8.29603	Sterimol/L: 15.4085

Surface and Volume Properties
Accessible surface: 594.928	Positive charged surface: 322.95	Negative charged surface: 271.978	Volume: 324
Hydrophobic surface: 456.425	Hydrophilic surface: 138.503

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.