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MMsINC code: MMs03310884

Type: Neutral
Formula: C₁₅H₂₂N₂O₇S

SMILES:

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

InChI:

InChI=1/C15H22N2O7S/c1-3-16-12(18)7-11(14(16)20)25(23,24)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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3541 kcal/mol

Physical Properties
Molecular Weight: 374.414 g/mol	logS: -1.21206	SlogP: -0.7397	Reactive groups: 0

Topological Properties
Globularity: 0.0989859	Sterimol/B1: 2.46493	Sterimol/B2: 2.91414	Sterimol/B3: 5.69311
Sterimol/B4: 7.06649	Sterimol/L: 15.8368

Surface and Volume Properties
Accessible surface: 584	Positive charged surface: 368.818	Negative charged surface: 215.182	Volume: 319.125
Hydrophobic surface: 333.151	Hydrophilic surface: 250.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs03310885
PUBCHEM-ZINC05573480