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MMsINC code: MMs01452857

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C15H18N2O3S2/c1-3-13-10(2)8-14(21-13)15(18)17-9-11-4-6-12(7-5-11)22(16,19)20/h4-8H,3,9H2,1-2H3,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.99168 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -4.00782	SlogP: 2.46269	Reactive groups: 0

Topological Properties
Globularity: 0.0441542	Sterimol/B1: 2.35146	Sterimol/B2: 3.07405	Sterimol/B3: 4.29402
Sterimol/B4: 7.27096	Sterimol/L: 17.6846

Surface and Volume Properties
Accessible surface: 585.623	Positive charged surface: 323.245	Negative charged surface: 262.378	Volume: 301.625
Hydrophobic surface: 380.67	Hydrophilic surface: 204.953

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

MMs01452858
ENAMINE-ZINC03454137