MMsINC Database Search


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MMsINC code: MMs01644245

Type: Ionized
Formula: C₁₆H₁₃N₂O₄S₂-

SMILES:

S(=O)(=O)(Nc1cc(S(=O)([O-])=[NH])ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H13N2O4S2/c17-23(19,20)15-7-3-6-14(11-15)18-24(21,22)16-9-8-12-4-1-2-5-13(12)10-16/h1-11,18H,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3383 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -5.1756	SlogP: 2.6122	Reactive groups: 0

Topological Properties
Globularity: 0.221228	Sterimol/B1: 3.58599	Sterimol/B2: 3.69	Sterimol/B3: 4.44988
Sterimol/B4: 7.31407	Sterimol/L: 13.8831

Surface and Volume Properties
Accessible surface: 547.936	Positive charged surface: 228.875	Negative charged surface: 310.198	Volume: 300.25
Hydrophobic surface: 360.955	Hydrophilic surface: 186.981

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

search links for this molecule:

Parent related molecule:

MMs01644244
ENAMINE-ZINC05883012