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MMsINC code: MMs01603076

Type: Neutral
Formula: C₁₄H₁₉NO₆S

SMILES:

S(=O)(=O)(NC(C(CC)C)C(O)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H19NO6S/c1-3-9(2)13(14(16)17)15-22(18,19)10-4-5-11-12(8-10)21-7-6-20-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,16,17)/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6096 kcal/mol

Physical Properties
Molecular Weight: 329.373 g/mol	logS: -2.71427	SlogP: 1.2354	Reactive groups: 0

Topological Properties
Globularity: 0.100599	Sterimol/B1: 3.248	Sterimol/B2: 3.39685	Sterimol/B3: 4.60847
Sterimol/B4: 5.82454	Sterimol/L: 15.488

Surface and Volume Properties
Accessible surface: 519.547	Positive charged surface: 331.314	Negative charged surface: 188.233	Volume: 285.625
Hydrophobic surface: 333.461	Hydrophilic surface: 186.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01603077
ENAMINE-ZINC05258957