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MMsINC code: MMs01646277

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)CCC

InChI:

InChI=1/C16H19N2O4S2/c1-2-3-13-4-10-16(11-5-13)24(21,22)18-12-14-6-8-15(9-7-14)23(17,19)20/h4-11,18H,2-3,12H2,1H3,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.942 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -4.74612	SlogP: 2.35557	Reactive groups: 0

Topological Properties
Globularity: 0.0497922	Sterimol/B1: 2.91236	Sterimol/B2: 3.34325	Sterimol/B3: 4.08629
Sterimol/B4: 6.90944	Sterimol/L: 19.2283

Surface and Volume Properties
Accessible surface: 616.879	Positive charged surface: 308.053	Negative charged surface: 308.827	Volume: 321.875
Hydrophobic surface: 403.844	Hydrophilic surface: 213.035

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:

MMs01646276
ENAMINE-ZINC05937292