MMsINC Database Search


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MMsINC code: MMs00444000

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C(=O)NCC

InChI:

InChI=1/C16H20N2O4S2/c1-4-17-16(19)14-10-15(11(3)23-14)24(20,21)18-12-6-8-13(9-7-12)22-5-2/h6-10,18H,4-5H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9833 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -4.01771	SlogP: 3.00572	Reactive groups: 0

Topological Properties
Globularity: 0.120584	Sterimol/B1: 3.24782	Sterimol/B2: 3.34902	Sterimol/B3: 5.1401
Sterimol/B4: 9.09615	Sterimol/L: 15.3974

Surface and Volume Properties
Accessible surface: 615.277	Positive charged surface: 361.372	Negative charged surface: 253.904	Volume: 328.25
Hydrophobic surface: 440.936	Hydrophilic surface: 174.341

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.