MMsINC Database Search


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MMsINC code: MMs02749928

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1416 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.34025	SlogP: 2.87262	Reactive groups: 0

Topological Properties
Globularity: 0.0851312	Sterimol/B1: 2.34769	Sterimol/B2: 3.50962	Sterimol/B3: 4.05985
Sterimol/B4: 7.92408	Sterimol/L: 16.3833

Surface and Volume Properties
Accessible surface: 597.186	Positive charged surface: 328.04	Negative charged surface: 269.146	Volume: 336.25
Hydrophobic surface: 396.873	Hydrophilic surface: 200.313

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: no related molecules available.