MMsINC Database Search


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MMsINC code: MMs00222021

Type: Ionized
Formula: C₁₇H₂₀N₃O₅S₂-

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C17H20N3O5S2/c1-25-15-4-2-3-14(13-15)19-9-11-20(12-10-19)27(23,24)17-7-5-16(6-8-17)26(18,21)22/h2-8,13H,9-12H2,1H3,(H-,18,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6257 kcal/mol

Physical Properties
Molecular Weight: 410.495 g/mol	logS: -3.47041	SlogP: 1.1777	Reactive groups: 0

Topological Properties
Globularity: 0.121093	Sterimol/B1: 2.80602	Sterimol/B2: 4.05882	Sterimol/B3: 5.05363
Sterimol/B4: 6.70955	Sterimol/L: 17.8011

Surface and Volume Properties
Accessible surface: 629.07	Positive charged surface: 356.336	Negative charged surface: 272.734	Volume: 350.875
Hydrophobic surface: 440.095	Hydrophilic surface: 188.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00222020
ASINEX-ZINC00922817