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MMsINC code: MMs01451452

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S₂-

SMILES:

S(CC(=O)NC(C)c1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1

InChI:

InChI=1/C16H18N2O3S2/c1-12(13-7-9-15(10-8-13)23(17,20)21)18-16(19)11-22-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H3,17,18,19,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3485 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -4.92496	SlogP: 2.7232	Reactive groups: 0

Topological Properties
Globularity: 0.0584433	Sterimol/B1: 2.31933	Sterimol/B2: 2.93584	Sterimol/B3: 4.45747
Sterimol/B4: 8.38508	Sterimol/L: 17.8136

Surface and Volume Properties
Accessible surface: 606.621	Positive charged surface: 292.131	Negative charged surface: 314.49	Volume: 314.125
Hydrophobic surface: 412.086	Hydrophilic surface: 194.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01451451
ENAMINE-ZINC03452204