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MMsINC code: MMs01422719

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C16H20N2O4S2/c1-3-12(2)13-4-8-16(9-5-13)24(21,22)18-14-6-10-15(11-7-14)23(17,19)20/h4-12,18H,3H2,1-2H3,(H2,17,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.839 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -5.29291	SlogP: 2.6483	Reactive groups: 0

Topological Properties
Globularity: 0.0858953	Sterimol/B1: 2.69361	Sterimol/B2: 2.96868	Sterimol/B3: 4.16963
Sterimol/B4: 8.83366	Sterimol/L: 15.2669

Surface and Volume Properties
Accessible surface: 589.864	Positive charged surface: 329.719	Negative charged surface: 260.145	Volume: 319.375
Hydrophobic surface: 332.576	Hydrophilic surface: 257.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01422720
ENAMINE-ZINC03405883