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MMsINC code: MMs01687647

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(N)c1cc(C(=O)Nc2ccc(cc2)C(OCC)=O)c(OC)cc1

InChI:

InChI=1/C17H18N2O6S/c1-3-25-17(21)11-4-6-12(7-5-11)19-16(20)14-10-13(26(18,22)23)8-9-15(14)24-2/h4-10H,3H2,1-2H3,(H,19,20)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4367 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -4.3408	SlogP: 1.7716	Reactive groups: 0

Topological Properties
Globularity: 0.0257664	Sterimol/B1: 2.55133	Sterimol/B2: 3.90152	Sterimol/B3: 4.54763
Sterimol/B4: 7.13174	Sterimol/L: 19.0792

Surface and Volume Properties
Accessible surface: 635.999	Positive charged surface: 398.327	Negative charged surface: 237.672	Volume: 327.625
Hydrophobic surface: 407.276	Hydrophilic surface: 228.723

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

MMs01687648
ENAMINE-ZINC06626851