MMsINC Database Search


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MMsINC code: MMs01644325

Type: Ionized
Formula: C₁₁H₁₃O₂S-

SMILES:

SC(Cc1cc(C)c(cc1)C)C(=O)[O-]

InChI:

InChI=1/C11H14O2S/c1-7-3-4-9(5-8(7)2)6-10(14)11(12)13/h3-5,10,14H,6H2,1-2H3,(H,12,13)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2025 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -3.6125	SlogP: 0.89421	Reactive groups: 1

Topological Properties
Globularity: 0.0636808	Sterimol/B1: 3.23808	Sterimol/B2: 3.35266	Sterimol/B3: 3.52821
Sterimol/B4: 5.16474	Sterimol/L: 12.5149

Surface and Volume Properties
Accessible surface: 420.531	Positive charged surface: 207.185	Negative charged surface: 213.346	Volume: 204.75
Hydrophobic surface: 290.811	Hydrophilic surface: 129.72

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

MMs01644324
ENAMINE-ZINC05884880