MMsINC Database Search


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MMsINC code: MMs02791582

Type: Ionized
Formula: C₁₇H₁₇O₂S-

SMILES:

S(CC)c1ccc(cc1)-c1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C17H18O2S/c1-2-20-15-10-7-14(8-11-15)16-6-4-3-5-13(16)9-12-17(18)19/h3-8,10-11H,2,9,12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3707 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -5.33311	SlogP: 3.14807	Reactive groups: 0

Topological Properties
Globularity: 0.091197	Sterimol/B1: 3.14672	Sterimol/B2: 4.25424	Sterimol/B3: 4.74618
Sterimol/B4: 5.98714	Sterimol/L: 15.4233

Surface and Volume Properties
Accessible surface: 539.895	Positive charged surface: 301.953	Negative charged surface: 237.66	Volume: 285
Hydrophobic surface: 391.104	Hydrophilic surface: 148.791

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:

MMs02791581
PUBCHEM-ZINC01257247