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MMsINC code: MMs00917063

Type: Neutral
Formula: C₁₇H₁₇NO₆S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H17NO6S/c19-17(20)14(10-12-4-2-1-3-5-12)18-25(21,22)13-6-7-15-16(11-13)24-9-8-23-15/h1-7,11,14,18H,8-10H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1121 kcal/mol

Physical Properties
Molecular Weight: 363.39 g/mol	logS: -3.29767	SlogP: 1.43197	Reactive groups: 0

Topological Properties
Globularity: 0.294887	Sterimol/B1: 2.2121	Sterimol/B2: 3.51122	Sterimol/B3: 5.80764
Sterimol/B4: 7.72566	Sterimol/L: 13.1655

Surface and Volume Properties
Accessible surface: 525.94	Positive charged surface: 323.491	Negative charged surface: 202.449	Volume: 311.375
Hydrophobic surface: 352.982	Hydrophilic surface: 172.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00917064
CHEMDIV-ZINC03886317