MMsINC Database Search


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MMsINC code: MMs01266414

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(CC)CC)cc1)c1cc(ccc1)C

InChI:

InChI=1/C17H22N2O4S2/c1-4-19(5-2)25(22,23)16-11-9-15(10-12-16)18-24(20,21)17-8-6-7-14(3)13-17/h6-13,18H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2208 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.08862	SlogP: 2.82632	Reactive groups: 0

Topological Properties
Globularity: 0.0967028	Sterimol/B1: 2.91698	Sterimol/B2: 3.96609	Sterimol/B3: 4.47441
Sterimol/B4: 6.32203	Sterimol/L: 16.895

Surface and Volume Properties
Accessible surface: 606.928	Positive charged surface: 342.502	Negative charged surface: 264.426	Volume: 340
Hydrophobic surface: 432.122	Hydrophilic surface: 174.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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.