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MMsINC code: MMs01390487

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O5S/c1-22-13-4-6-14(7-5-13)23-11-16(19)18-10-12-2-8-15(9-3-12)24(17,20)21/h2-9H,10-11H2,1H3,(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)=49.75 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -3.65272	SlogP: 1.3042	Reactive groups: 0

Topological Properties
Globularity: 0.0270745	Sterimol/B1: 2.03957	Sterimol/B2: 3.61724	Sterimol/B3: 3.61838
Sterimol/B4: 6.79597	Sterimol/L: 20.6488

Surface and Volume Properties
Accessible surface: 618.614	Positive charged surface: 376.063	Negative charged surface: 242.551	Volume: 312.125
Hydrophobic surface: 412.532	Hydrophilic surface: 206.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01390488
ENAMINE-ZINC03352525