MMsINC Database Search


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MMsINC code: MMs00444012

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)NCc2ccc(OC)cc2)cc1C(=O)NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2175 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.63454	SlogP: 2.55972	Reactive groups: 0

Topological Properties
Globularity: 0.0718857	Sterimol/B1: 2.40765	Sterimol/B2: 3.318	Sterimol/B3: 5.46219
Sterimol/B4: 6.90562	Sterimol/L: 20.1626

Surface and Volume Properties
Accessible surface: 622.913	Positive charged surface: 369.398	Negative charged surface: 253.515	Volume: 328.5
Hydrophobic surface: 467.175	Hydrophilic surface: 155.738

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.