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MMsINC code: MMs01490071

Type: Ionized
Formula: C₁₇H₁₉N₂O₃S₂-

SMILES:

S(C(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C17H20N2O3S2/c1-11-4-5-12(2)16(10-11)23-13(3)17(20)19-14-6-8-15(9-7-14)24(18,21)22/h4-10,13H,1-3H3,(H3,18,19,20,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8144 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -5.61531	SlogP: 3.39434	Reactive groups: 0

Topological Properties
Globularity: 0.0579889	Sterimol/B1: 2.12492	Sterimol/B2: 3.31707	Sterimol/B3: 4.70888
Sterimol/B4: 7.59349	Sterimol/L: 17.9538

Surface and Volume Properties
Accessible surface: 618.494	Positive charged surface: 305.063	Negative charged surface: 313.431	Volume: 332.875
Hydrophobic surface: 440.217	Hydrophilic surface: 178.277

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

search links for this molecule:

Parent related molecule:

MMs01490070
ENAMINE-ZINC03523060