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MMsINC code: MMs02273277

Type: Neutral
Formula: C₁₅H₁₇NO₇S

SMILES:

S(C(=O)C(OCC)=O)CC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C15H17NO7S/c1-2-22-13(19)14(20)24-9-11(12(17)18)16-15(21)23-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,21)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6961 kcal/mol

Physical Properties
Molecular Weight: 355.367 g/mol	logS: -3.71824	SlogP: 1.4553	Reactive groups: 0

Topological Properties
Globularity: 0.0350335	Sterimol/B1: 2.95316	Sterimol/B2: 3.46659	Sterimol/B3: 3.93896
Sterimol/B4: 9.26012	Sterimol/L: 18.5797

Surface and Volume Properties
Accessible surface: 635.548	Positive charged surface: 372.34	Negative charged surface: 263.208	Volume: 310.625
Hydrophobic surface: 361.467	Hydrophilic surface: 274.081

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02273278
NCID-ZINC01626953