MMsINC Database Search


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MMsINC code: MMs02235409

Type: Ionized
Formula: C₁₆H₁₂NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(cc(Nc3ccccc3)cc2)c1

InChI:

InChI=1/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6418 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.64272	SlogP: 3.1931	Reactive groups: 0

Topological Properties
Globularity: 0.035014	Sterimol/B1: 2.79101	Sterimol/B2: 3.76554	Sterimol/B3: 3.85197
Sterimol/B4: 6.35093	Sterimol/L: 15.3965

Surface and Volume Properties
Accessible surface: 514.591	Positive charged surface: 219.533	Negative charged surface: 284.375	Volume: 272.5
Hydrophobic surface: 344.637	Hydrophilic surface: 169.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02235408
NCID-ZINC01577005