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MMsINC code: MMs02377000

Type: Neutral
Formula: C₁₆H₂₁NO₅S

SMILES:

S(CC(NC(OCc1ccccc1)=O)C(O)=O)C1OCCCC1

InChI:

InChI=1/C16H21NO5S/c18-15(19)13(11-23-14-8-4-5-9-21-14)17-16(20)22-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,20)(H,18,19)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5719 kcal/mol

Physical Properties
Molecular Weight: 339.412 g/mol	logS: -3.37307	SlogP: 2.8922	Reactive groups: 0

Topological Properties
Globularity: 0.06283	Sterimol/B1: 2.78582	Sterimol/B2: 3.35973	Sterimol/B3: 4.43244
Sterimol/B4: 9.21557	Sterimol/L: 16.7384

Surface and Volume Properties
Accessible surface: 628.299	Positive charged surface: 410.085	Negative charged surface: 218.213	Volume: 314.75
Hydrophobic surface: 454.995	Hydrophilic surface: 173.304

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02377001
NCID-ZINC01873085