MMsINC Database Search


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MMsINC code: MMs00229759

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H18N2O5S2/c1-3-18(4-2)25(22,23)13-9-14(24-10-13)15(19)17-12-7-5-6-11(8-12)16(20)21/h5-10H,3-4H2,1-2H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5767 kcal/mol

Physical Properties
Molecular Weight: 381.453 g/mol	logS: -3.95937	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.0623266	Sterimol/B1: 2.55596	Sterimol/B2: 4.84544	Sterimol/B3: 5.71711
Sterimol/B4: 6.42343	Sterimol/L: 16.4193

Surface and Volume Properties
Accessible surface: 600.606	Positive charged surface: 284.055	Negative charged surface: 316.552	Volume: 327.625
Hydrophobic surface: 372.256	Hydrophilic surface: 228.35

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

search links for this molecule:

Parent related molecule:

MMs00229758
ASINEX-ZINC01159111