MMsINC Database Search


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MMsINC code: MMs02545952

Type: Ionized
Formula: C₁₆H₁₇O₂S-

SMILES:

s1c(-c2ccc(cc2)C(C)(C)C)c(cc1C(=O)[O-])C

InChI:

InChI=1/C16H18O2S/c1-10-9-13(15(17)18)19-14(10)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.852 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -5.99663	SlogP: 3.38452	Reactive groups: 0

Topological Properties
Globularity: 0.0812616	Sterimol/B1: 2.03904	Sterimol/B2: 2.90963	Sterimol/B3: 4.34273
Sterimol/B4: 6.87692	Sterimol/L: 15.5804

Surface and Volume Properties
Accessible surface: 508.764	Positive charged surface: 271.095	Negative charged surface: 237.67	Volume: 273.75
Hydrophobic surface: 371.408	Hydrophilic surface: 137.356

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:

MMs02545951
OAKWOOD-ZINC02554037