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MMsINC code: MMs00787895

Type: Neutral
Formula: C₁₇H₂₁NO₅S

SMILES:

S(C1CC(=O)N(CCCOC(C)C)C1=O)c1ccccc1C(O)=O

InChI:

InChI=1/C17H21NO5S/c1-11(2)23-9-5-8-18-15(19)10-14(16(18)20)24-13-7-4-3-6-12(13)17(21)22/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4258 kcal/mol

Physical Properties
Molecular Weight: 351.423 g/mol	logS: -3.85916	SlogP: 2.4195	Reactive groups: 0

Topological Properties
Globularity: 0.0488387	Sterimol/B1: 2.972	Sterimol/B2: 4.18242	Sterimol/B3: 5.1056
Sterimol/B4: 5.63251	Sterimol/L: 18.2289

Surface and Volume Properties
Accessible surface: 612.642	Positive charged surface: 390.95	Negative charged surface: 221.692	Volume: 325
Hydrophobic surface: 398.54	Hydrophilic surface: 214.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00787896
CHEMBRIDGE-ZINC04808492