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MMsINC code: MMs01643600

Type: Neutral
Formula: C₁₆H₁₆N₂O₆S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)COC(=O)c2cccc(C)c2O)ccc1

InChI:

InChI=1/C16H16N2O6S/c1-10-4-2-7-13(15(10)20)16(21)24-9-14(19)18-11-5-3-6-12(8-11)25(17,22)23/h2-8,20H,9H2,1H3,(H,18,19)(H2,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8217 kcal/mol

Physical Properties
Molecular Weight: 364.378 g/mol	logS: -3.78817	SlogP: 1.14352	Reactive groups: 0

Topological Properties
Globularity: 0.0158608	Sterimol/B1: 2.96062	Sterimol/B2: 3.25449	Sterimol/B3: 3.56563
Sterimol/B4: 5.23132	Sterimol/L: 19.9721

Surface and Volume Properties
Accessible surface: 612.249	Positive charged surface: 345.086	Negative charged surface: 267.163	Volume: 308.5
Hydrophobic surface: 363.411	Hydrophilic surface: 248.838

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01643601
ENAMINE-ZINC05865540