MMsINC Database Search


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MMsINC code: MMs03544891

Type: Neutral
Formula: C₁₆H₁₁N₂O₄S+

SMILES:

S(Oc1ccccc1)(=O)(=O)c1c2c(ccc1)c(O)c([N+]#N)cc2

InChI:

InChI=1/C16H10N2O4S/c17-18-14-10-9-12-13(16(14)19)7-4-8-15(12)23(20,21)22-11-5-2-1-3-6-11/h1-10H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.675 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -5.03876	SlogP: 3.79768	Reactive groups: 0

Topological Properties
Globularity: 0.109679	Sterimol/B1: 2.44822	Sterimol/B2: 3.65405	Sterimol/B3: 4.94352
Sterimol/B4: 5.46535	Sterimol/L: 15.4805

Surface and Volume Properties
Accessible surface: 505.905	Positive charged surface: 224.324	Negative charged surface: 273.108	Volume: 274
Hydrophobic surface: 340.836	Hydrophilic surface: 165.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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: no related molecules available.