MMsINC Database Search


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MMsINC code: MMs03310891

Type: Ionized
Formula: C₁₅H₂₁N₂O₆S-

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)/p-1/t9-,10+,11+,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.475 kcal/mol

Physical Properties
Molecular Weight: 357.407 g/mol	logS: -1.62199	SlogP: -1.7405	Reactive groups: 0

Topological Properties
Globularity: 0.091636	Sterimol/B1: 2.47222	Sterimol/B2: 3.296	Sterimol/B3: 5.29165
Sterimol/B4: 6.91711	Sterimol/L: 15.542

Surface and Volume Properties
Accessible surface: 575.211	Positive charged surface: 356.278	Negative charged surface: 218.932	Volume: 315.875
Hydrophobic surface: 352.37	Hydrophilic surface: 222.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03310890
PUBCHEM-ZINC05573487