MMsINC Database Search


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MMsINC code: MMs00016923

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

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)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0737 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.9152	SlogP: 3.8649	Reactive groups: 0

Topological Properties
Globularity: 0.0165799	Sterimol/B1: 2.83697	Sterimol/B2: 3.18236	Sterimol/B3: 3.92541
Sterimol/B4: 7.03017	Sterimol/L: 15.6958

Surface and Volume Properties
Accessible surface: 525.558	Positive charged surface: 198.657	Negative charged surface: 316.087	Volume: 277.75
Hydrophobic surface: 380.463	Hydrophilic surface: 145.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00016922
ACROSORGANICS-ZINC04261842