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MMsINC code: MMs03076086

Type: Ionized
Formula: C₁₆H₂₂NO₃S₂-

SMILES:

S(CCC(NC(=O)C(Cc1ccccc1C)CS)C(=O)[O-])C

InChI:

InChI=1/C16H23NO3S2/c1-11-5-3-4-6-12(11)9-13(10-21)15(18)17-14(16(19)20)7-8-22-2/h3-6,13-14,21H,7-10H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3296 kcal/mol

Physical Properties
Molecular Weight: 340.488 g/mol	logS: -4.26128	SlogP: 1.07129	Reactive groups: 1

Topological Properties
Globularity: 0.182301	Sterimol/B1: 4.16208	Sterimol/B2: 4.61235	Sterimol/B3: 4.82307
Sterimol/B4: 6.9129	Sterimol/L: 15.2213

Surface and Volume Properties
Accessible surface: 601.776	Positive charged surface: 317.621	Negative charged surface: 284.156	Volume: 326.75
Hydrophobic surface: 416.15	Hydrophilic surface: 185.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03076085
PUBCHEM-ZINC03785123