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MMsINC code: MMs01438462

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C16H20N2O4S2/c1-12-3-4-13(2)16(11-12)24(21,22)18-10-9-14-5-7-15(8-6-14)23(17,19)20/h3-8,11,18H,9-10H2,1-2H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1639 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.91323	SlogP: 1.47181	Reactive groups: 0

Topological Properties
Globularity: 0.111645	Sterimol/B1: 2.2138	Sterimol/B2: 3.71091	Sterimol/B3: 4.86978
Sterimol/B4: 7.86503	Sterimol/L: 15.7677

Surface and Volume Properties
Accessible surface: 605.139	Positive charged surface: 317.231	Negative charged surface: 287.909	Volume: 322.375
Hydrophobic surface: 400.986	Hydrophilic surface: 204.153

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

MMs01438463
ENAMINE-ZINC03432420