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MMsINC code: MMs03310888

Type: Neutral
Formula: C₁₅H₂₂N₂O₆S

SMILES:

S(=O)(CC(C(=O)N1CCCC1C(O)=O)C)C1CC(=O)N(CC)C1=O

InChI:

InChI=1/C15H22N2O6S/c1-3-16-12(18)7-11(14(16)20)24(23)8-9(2)13(19)17-6-4-5-10(17)15(21)22/h9-11H,3-8H2,1-2H3,(H,21,22)/t9-,10+,11+,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9731 kcal/mol

Physical Properties
Molecular Weight: 358.415 g/mol	logS: -1.36154	SlogP: -0.4058	Reactive groups: 0

Topological Properties
Globularity: 0.0960142	Sterimol/B1: 2.46329	Sterimol/B2: 2.9223	Sterimol/B3: 5.67819
Sterimol/B4: 7.0025	Sterimol/L: 15.8413

Surface and Volume Properties
Accessible surface: 579.878	Positive charged surface: 388.175	Negative charged surface: 191.703	Volume: 314.375
Hydrophobic surface: 349.844	Hydrophilic surface: 230.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03310889
PUBCHEM-ZINC05573486