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MMsINC code: MMs01644250

Type: Ionized
Formula: C₁₇H₂₁N₂O₄S₂-

SMILES:

S(=O)(=O)(Nc1cc(S(=O)([O-])=[NH])ccc1)c1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C17H21N2O4S2/c1-12-8-9-13(17(2,3)4)10-16(12)25(22,23)19-14-6-5-7-15(11-14)24(18,20)21/h5-11,19H,1-4H3,(H-,18,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7942 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -5.47777	SlogP: 3.06492	Reactive groups: 0

Topological Properties
Globularity: 0.436106	Sterimol/B1: 2.4178	Sterimol/B2: 3.74926	Sterimol/B3: 5.90992
Sterimol/B4: 8.9288	Sterimol/L: 11.6604

Surface and Volume Properties
Accessible surface: 548.49	Positive charged surface: 286.47	Negative charged surface: 262.021	Volume: 342.625
Hydrophobic surface: 346.55	Hydrophilic surface: 201.94

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

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Parent related molecule:

MMs01644249
ENAMINE-ZINC05883200