MMsINC Database Search


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MMsINC code: MMs02792465

Type: Ionized
Formula: C₁₆H₁₅O₂S-

SMILES:

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

InChI:

InChI=1/C16H16O2S/c1-19-14-9-6-13(7-10-14)15-5-3-2-4-12(15)8-11-16(17)18/h2-7,9-10H,8,11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3154 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -5.0059	SlogP: 2.75797	Reactive groups: 0

Topological Properties
Globularity: 0.129101	Sterimol/B1: 2.92975	Sterimol/B2: 4.43744	Sterimol/B3: 4.77836
Sterimol/B4: 6.03469	Sterimol/L: 14.4162

Surface and Volume Properties
Accessible surface: 510.835	Positive charged surface: 257.999	Negative charged surface: 252.278	Volume: 267.75
Hydrophobic surface: 375.091	Hydrophilic surface: 135.744

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:

MMs02792464
PUBCHEM-ZINC01259797