MMsINC Database Search


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MMsINC code: MMs00116412

Type: Ionized
Formula: C₁₁H₁₃O₂S-

SMILES:

S(C(C)(C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H14O2S/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0689 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -3.61776	SlogP: 1.9407	Reactive groups: 0

Topological Properties
Globularity: 0.141337	Sterimol/B1: 2.66142	Sterimol/B2: 2.67532	Sterimol/B3: 4.30804
Sterimol/B4: 6.35754	Sterimol/L: 11.4052

Surface and Volume Properties
Accessible surface: 401.076	Positive charged surface: 210.208	Negative charged surface: 190.868	Volume: 205.625
Hydrophobic surface: 262.599	Hydrophilic surface: 138.477

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

MMs00116411
ASINEX-ZINC00312621