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MMsINC code: MMs00907355

Type: Neutral
Formula: C₁₇H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1cc2c(oc(C(O)=O)c2C)cc1

InChI:

InChI=1/C17H21NO5S/c1-3-12-6-4-5-9-18(12)24(21,22)13-7-8-15-14(10-13)11(2)16(23-15)17(19)20/h7-8,10,12H,3-6,9H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9737 kcal/mol

Physical Properties
Molecular Weight: 351.423 g/mol	logS: -4.30969	SlogP: 3.39262	Reactive groups: 0

Topological Properties
Globularity: 0.149137	Sterimol/B1: 2.07952	Sterimol/B2: 4.13674	Sterimol/B3: 4.77214
Sterimol/B4: 8.30954	Sterimol/L: 14.6157

Surface and Volume Properties
Accessible surface: 543.003	Positive charged surface: 338.459	Negative charged surface: 200.671	Volume: 311
Hydrophobic surface: 363.481	Hydrophilic surface: 179.522

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

MMs00907356
CHEMDIV-ZINC03044666