MMsINC Database Search


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MMsINC code: MMs02150967

Type: Ionized
Formula: C₁₅H₁₇N₂O₆S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C15H17N2O6S2/c1-22-12-5-8-14(23-2)15(9-12)25(20,21)17-10-11-3-6-13(7-4-11)24(16,18)19/h3-9,17H,10H2,1-2H3,(H-,16,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5283 kcal/mol

Physical Properties
Molecular Weight: 385.441 g/mol	logS: -3.34252	SlogP: 1.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0968846	Sterimol/B1: 2.43667	Sterimol/B2: 3.44663	Sterimol/B3: 5.50834
Sterimol/B4: 8.48439	Sterimol/L: 17.2385

Surface and Volume Properties
Accessible surface: 610.614	Positive charged surface: 335.872	Negative charged surface: 274.741	Volume: 325
Hydrophobic surface: 412.928	Hydrophilic surface: 197.686

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02150966
MAYBRIDGE-ZINC01034782