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MMsINC code: MMs00514368

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

s1cc2c(CCCC2)c1C(=O)NCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C16H18N2O3S2/c17-23(20,21)13-7-5-11(6-8-13)9-18-16(19)15-14-4-2-1-3-12(14)10-22-15/h5-8,10H,1-4,9H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2059 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -4.58153	SlogP: 2.47064	Reactive groups: 0

Topological Properties
Globularity: 0.0389163	Sterimol/B1: 2.45984	Sterimol/B2: 3.05876	Sterimol/B3: 4.82176
Sterimol/B4: 5.4671	Sterimol/L: 18.7986

Surface and Volume Properties
Accessible surface: 581.858	Positive charged surface: 338.29	Negative charged surface: 243.568	Volume: 305.125
Hydrophobic surface: 411.038	Hydrophilic surface: 170.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00514369
CHEMBLOCK-ZINC01076219