MMsINC Database Search


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MMsINC code: MMs01772057

Type: Ionized
Formula: C₁₅H₁₃N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C15H14N2O3S/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-15(17)21(18,19)20/h2-11H,1H3,(H,18,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.824 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -4.51703	SlogP: 2.6452	Reactive groups: 0

Topological Properties
Globularity: 0.332279	Sterimol/B1: 1.969	Sterimol/B2: 4.79273	Sterimol/B3: 6.25957
Sterimol/B4: 6.7758	Sterimol/L: 11.9156

Surface and Volume Properties
Accessible surface: 478.431	Positive charged surface: 218.966	Negative charged surface: 259.466	Volume: 266.5
Hydrophobic surface: 341.954	Hydrophilic surface: 136.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01772056
IBS-ZINC01740002