MMsINC Database Search


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MMsINC code: MMs00016922

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccccc1)c(O)cc2

InChI:

InChI=1/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/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)=80.0722 kcal/mol

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

Topological Properties
Globularity: 0.00941059	Sterimol/B1: 2.70155	Sterimol/B2: 2.92361	Sterimol/B3: 3.16486
Sterimol/B4: 7.26069	Sterimol/L: 16.412

Surface and Volume Properties
Accessible surface: 538.377	Positive charged surface: 241.343	Negative charged surface: 285.963	Volume: 279.625
Hydrophobic surface: 382.887	Hydrophilic surface: 155.49

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

MMs00016923
ACROSORGANICS-ZINC04261842