MMsINC Database Search


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MMsINC code: MMs02365364

Type: Ionized
Formula: C₁₁H₁₃O₂S-

SMILES:

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

InChI:

InChI=1/C11H14O2S/c1-11(2,10(12)13)8-6-4-5-7-9(8)14-3/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)=57.0995 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -3.10114	SlogP: 1.436	Reactive groups: 0

Topological Properties
Globularity: 0.226108	Sterimol/B1: 3.0533	Sterimol/B2: 4.26281	Sterimol/B3: 4.63684
Sterimol/B4: 5.56207	Sterimol/L: 9.6977

Surface and Volume Properties
Accessible surface: 390.039	Positive charged surface: 204.619	Negative charged surface: 185.42	Volume: 204.75
Hydrophobic surface: 278.349	Hydrophilic surface: 111.69

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:

MMs02365363
NCID-ZINC01757376