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MMsINC code: MMs01644249

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(S(=O)(=O)N)ccc1)c1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C17H22N2O4S2/c1-12-8-9-13(17(2,3)4)10-16(12)25(22,23)19-14-6-5-7-15(11-14)24(18,20)21/h5-11,19H,1-4H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8622 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -5.45338	SlogP: 2.74072	Reactive groups: 0

Topological Properties
Globularity: 0.223127	Sterimol/B1: 2.15304	Sterimol/B2: 3.5971	Sterimol/B3: 5.56747
Sterimol/B4: 7.95364	Sterimol/L: 14.6666

Surface and Volume Properties
Accessible surface: 582.756	Positive charged surface: 311.728	Negative charged surface: 271.028	Volume: 336.625
Hydrophobic surface: 331.792	Hydrophilic surface: 250.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01644250
ENAMINE-ZINC05883200