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MMsINC code: MMs00994591

Type: Neutral
Formula: C₁₆H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1cc2c(oc(C(O)=O)c2C)cc1

InChI:

InChI=1/C16H19NO5S/c1-10-5-3-4-8-17(10)23(20,21)12-6-7-14-13(9-12)11(2)15(22-14)16(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4504 kcal/mol

Physical Properties
Molecular Weight: 337.396 g/mol	logS: -4.10792	SlogP: 3.00252	Reactive groups: 0

Topological Properties
Globularity: 0.0718501	Sterimol/B1: 2.33855	Sterimol/B2: 3.84121	Sterimol/B3: 3.99672
Sterimol/B4: 7.07203	Sterimol/L: 16.0451

Surface and Volume Properties
Accessible surface: 535.019	Positive charged surface: 331.513	Negative charged surface: 197.869	Volume: 297
Hydrophobic surface: 368.416	Hydrophilic surface: 166.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00994592
CHEMDIV-ZINC05185057