MMsINC Database Search


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MMsINC code: MMs00021843

Type: Ionized
Formula: C₁₀H₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1N)cccc2

InChI:

InChI=1/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.665 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.10523	SlogP: 1.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0235858	Sterimol/B1: 3.04787	Sterimol/B2: 3.04889	Sterimol/B3: 4.51517
Sterimol/B4: 4.5697	Sterimol/L: 10.9731

Surface and Volume Properties
Accessible surface: 370.841	Positive charged surface: 158.387	Negative charged surface: 201.896	Volume: 185.75
Hydrophobic surface: 227.719	Hydrophilic surface: 143.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00021842
ALFAAESAR-ZINC01686994