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MMsINC code: MMs01512050

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)C1Oc2c(OC1)cccc2

InChI:

InChI=1/C16H16N2O5S/c17-24(20,21)12-7-5-11(6-8-12)9-18-16(19)15-10-22-13-3-1-2-4-14(13)23-15/h1-8,15H,9-10H2,(H,18,19)(H2,17,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9064 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.80156	SlogP: 1.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0365501	Sterimol/B1: 3.24153	Sterimol/B2: 3.50959	Sterimol/B3: 4.01868
Sterimol/B4: 5.0681	Sterimol/L: 19.3631

Surface and Volume Properties
Accessible surface: 591.01	Positive charged surface: 333.5	Negative charged surface: 257.51	Volume: 298.5
Hydrophobic surface: 392.533	Hydrophilic surface: 198.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01512051
ENAMINE-ZINC03567106