MMsINC Database Search


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MMsINC code: MMs00104535

Type: Ionized
Formula: C₁₀H₁₂NO₂S-

SMILES:

S(C(C(=O)[O-])C)CCc1ncccc1

InChI:

InChI=1/C10H13NO2S/c1-8(10(12)13)14-7-5-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0942 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -1.89007	SlogP: 0.49567	Reactive groups: 0

Topological Properties
Globularity: 0.0528504	Sterimol/B1: 2.43492	Sterimol/B2: 2.96355	Sterimol/B3: 4.48813
Sterimol/B4: 4.72766	Sterimol/L: 14.01

Surface and Volume Properties
Accessible surface: 429.357	Positive charged surface: 249.568	Negative charged surface: 179.789	Volume: 201.5
Hydrophobic surface: 292.1	Hydrophilic surface: 137.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00104534
ASINEX-ZINC00271007