MMsINC Database Search


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MMsINC code: MMs00877871

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S₂-

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C16H19N2O4S2/c1-12(2)11-13-3-7-16(8-4-13)24(21,22)18-14-5-9-15(10-6-14)23(17,19)20/h3-10,12,18H,11H2,1-2H3,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6737 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -5.3173	SlogP: 2.65747	Reactive groups: 0

Topological Properties
Globularity: 0.103759	Sterimol/B1: 3.28267	Sterimol/B2: 3.78881	Sterimol/B3: 4.34884
Sterimol/B4: 7.71967	Sterimol/L: 16.8548

Surface and Volume Properties
Accessible surface: 586.742	Positive charged surface: 296.427	Negative charged surface: 290.315	Volume: 323
Hydrophobic surface: 360.609	Hydrophilic surface: 226.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00877870
CHEMDIV-ZINC02464674