MMsINC Database Search


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MMsINC code: MMs01077438

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C17H22N2O4S2/c1-17(2,3)19-25(22,23)16-11-9-15(10-12-16)18-24(20,21)13-14-7-5-4-6-8-14/h4-12,18-19H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3361 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -3.81037	SlogP: 2.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0656967	Sterimol/B1: 2.15268	Sterimol/B2: 4.47032	Sterimol/B3: 4.86698
Sterimol/B4: 5.57969	Sterimol/L: 18.0161

Surface and Volume Properties
Accessible surface: 605.441	Positive charged surface: 335.914	Negative charged surface: 269.526	Volume: 339.25
Hydrophobic surface: 409.8	Hydrophilic surface: 195.641

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.