MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02304367

Type: Neutral
Formula: C₁₆H₁₂N₂O₃S₂

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)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3733 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -6.30943	SlogP: 4.3118	Reactive groups: 0

Topological Properties
Globularity: 0.00566864	Sterimol/B1: 2.61998	Sterimol/B2: 2.86073	Sterimol/B3: 2.99439
Sterimol/B4: 6.14355	Sterimol/L: 18.6372

Surface and Volume Properties
Accessible surface: 568.376	Positive charged surface: 219.625	Negative charged surface: 337.679	Volume: 292.125
Hydrophobic surface: 448.256	Hydrophilic surface: 120.12

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02304368
NCID-ZINC01668267