MMsINC Database Search


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MMsINC code: MMs01990241

Type: Ionized
Formula: C₁₂H₂₁N₂O₇S-

SMILES:

S(=O)(=O)([O-])CC(O)C[NH+]1CCN(CC1)C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C12H22N2O7S/c15-10(9-22(19,20)21)8-13-4-6-14(7-5-13)11(16)2-1-3-12(17)18/h10,15H,1-9H2,(H,17,18)(H,19,20,21)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5235 kcal/mol

Physical Properties
Molecular Weight: 337.373 g/mol	logS: 0.20911	SlogP: -4.4602	Reactive groups: 0

Topological Properties
Globularity: 0.052789	Sterimol/B1: 2.63545	Sterimol/B2: 2.96856	Sterimol/B3: 3.97139
Sterimol/B4: 6.27374	Sterimol/L: 19.0297

Surface and Volume Properties
Accessible surface: 554.168	Positive charged surface: 332.097	Negative charged surface: 222.072	Volume: 284.5
Hydrophobic surface: 276.672	Hydrophilic surface: 277.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 5	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01990240
IFLAB-ZINC02457110