MMsINC Database Search


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MMsINC code: MMs00443603

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H20N2O4S2/c1-11-15(24(20,21)18(2)3)9-14(23-11)16(19)17-10-12-5-7-13(22-4)8-6-12/h5-9H,10H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5894 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.38291	SlogP: 2.51182	Reactive groups: 0

Topological Properties
Globularity: 0.0510968	Sterimol/B1: 2.3534	Sterimol/B2: 3.51912	Sterimol/B3: 4.50186
Sterimol/B4: 6.86429	Sterimol/L: 18.9974

Surface and Volume Properties
Accessible surface: 609.13	Positive charged surface: 385.949	Negative charged surface: 223.181	Volume: 328.875
Hydrophobic surface: 494.587	Hydrophilic surface: 114.543

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.