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MMsINC code: MMs01054083

Type: Ionized
Formula: C₁₇H₁₆N₃O₅S₂-

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)([O-])=[NH])cc1)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C17H16N3O5S2/c1-11-3-4-13(16-9-12(2)19-25-16)10-17(11)27(23,24)20-14-5-7-15(8-6-14)26(18,21)22/h3-10,20H,1-2H3,(H-,18,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7136 kcal/mol

Physical Properties
Molecular Weight: 406.463 g/mol	logS: -4.81311	SlogP: 2.73084	Reactive groups: 0

Topological Properties
Globularity: 0.155964	Sterimol/B1: 2.36632	Sterimol/B2: 3.45189	Sterimol/B3: 5.69762
Sterimol/B4: 10.4495	Sterimol/L: 15.0371

Surface and Volume Properties
Accessible surface: 618.015	Positive charged surface: 270.057	Negative charged surface: 347.958	Volume: 340.125
Hydrophobic surface: 409.242	Hydrophilic surface: 208.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01054082
CHEMDIV-ZINC06887747