MMsINC Database Search


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MMsINC code: MMs00443756

Type: Ionized
Formula: C₁₇H₁₇N₂O₆S₂-

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H18N2O6S2/c1-11-15(27(23,24)19-6-8-25-9-7-19)10-14(26-11)16(20)18-13-5-3-2-4-12(13)17(21)22/h2-5,10H,6-9H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7457 kcal/mol

Physical Properties
Molecular Weight: 409.463 g/mol	logS: -3.90982	SlogP: 0.69322	Reactive groups: 0

Topological Properties
Globularity: 0.0396117	Sterimol/B1: 2.14456	Sterimol/B2: 3.20244	Sterimol/B3: 4.98126
Sterimol/B4: 7.88291	Sterimol/L: 17.6942

Surface and Volume Properties
Accessible surface: 602.803	Positive charged surface: 325.448	Negative charged surface: 277.355	Volume: 343
Hydrophobic surface: 421.907	Hydrophilic surface: 180.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00443755
ASINEX-ZINC06679754