MMsINC Database Search


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MMsINC code: MMs02455136

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2cc(O)cc3c2cccc3)cc1

InChI:

InChI=1/C16H12N2O4S/c19-13-9-11-3-1-2-4-15(11)16(10-13)18-17-12-5-7-14(8-6-12)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0189 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.84368	SlogP: 3.6418	Reactive groups: 0

Topological Properties
Globularity: 0.00894823	Sterimol/B1: 2.60712	Sterimol/B2: 2.95665	Sterimol/B3: 3.0021
Sterimol/B4: 7.69094	Sterimol/L: 16.5536

Surface and Volume Properties
Accessible surface: 552.485	Positive charged surface: 250.735	Negative charged surface: 290.679	Volume: 281
Hydrophobic surface: 379.184	Hydrophilic surface: 173.301

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs02455137
NCID-ZINC05368899