MMsINC Database Search


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MMsINC code: MMs02304368

Type: Ionized
Formula: C₁₆H₁₁N₂O₃S₂-

SMILES:

S(N=Nc1ccc(S(=O)(=O)[O-])cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H12N2O3S2/c19-23(20,21)16-9-6-14(7-10-16)17-18-22-15-8-5-12-3-1-2-4-13(12)11-15/h1-11H,(H,19,20,21)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8498 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -6.38095	SlogP: 4.5349	Reactive groups: 0

Topological Properties
Globularity: 0.0337879	Sterimol/B1: 3.28179	Sterimol/B2: 3.63315	Sterimol/B3: 3.65427
Sterimol/B4: 5.33623	Sterimol/L: 18.7127

Surface and Volume Properties
Accessible surface: 571.209	Positive charged surface: 217.713	Negative charged surface: 343.798	Volume: 290.875
Hydrophobic surface: 457.539	Hydrophilic surface: 113.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02304367
NCID-ZINC01668267