MMsINC Database Search


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MMsINC code: MMs02159497

Type: Ionized
Formula: C₁₃H₁₀NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc2CCOc2cc1

InChI:

InChI=1/C13H11NO3S/c1-7-11(13(15)16)18-12(14-7)9-2-3-10-8(6-9)4-5-17-10/h2-3,6H,4-5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1295 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.87058	SlogP: 1.41689	Reactive groups: 0

Topological Properties
Globularity: 0.0137896	Sterimol/B1: 2.65517	Sterimol/B2: 2.74726	Sterimol/B3: 3.21819
Sterimol/B4: 6.23738	Sterimol/L: 14.7806

Surface and Volume Properties
Accessible surface: 458.143	Positive charged surface: 253.479	Negative charged surface: 204.663	Volume: 227.875
Hydrophobic surface: 344.683	Hydrophilic surface: 113.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02159496
MAYBRIDGE-ZINC02243813