MMsINC Database Search


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MMsINC code: MMs03725589

Type: Ionized
Formula: C₁₂H₁₅O₂S-

SMILES:

S(Cc1ccc(cc1C)C)C(C(=O)[O-])C

InChI:

InChI=1/C12H16O2S/c1-8-4-5-11(9(2)6-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0319 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -3.88166	SlogP: 1.94144	Reactive groups: 0

Topological Properties
Globularity: 0.0631231	Sterimol/B1: 3.32419	Sterimol/B2: 3.41903	Sterimol/B3: 3.50811
Sterimol/B4: 5.12791	Sterimol/L: 13.7351

Surface and Volume Properties
Accessible surface: 450.725	Positive charged surface: 247.389	Negative charged surface: 203.336	Volume: 224.25
Hydrophobic surface: 324.586	Hydrophilic surface: 126.139

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:

MMs03725588
PUBCHEM-ZINC06426041