MMsINC Database Search


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MMsINC code: MMs02792521

Type: Ionized
Formula: C₁₆H₁₅O₂S-

SMILES:

S(C)c1ccc(cc1)-c1cc(ccc1)CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8211 kcal/mol

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

Topological Properties
Globularity: 0.0467695	Sterimol/B1: 2.73294	Sterimol/B2: 3.03598	Sterimol/B3: 3.30708
Sterimol/B4: 7.00876	Sterimol/L: 15.6758

Surface and Volume Properties
Accessible surface: 525.575	Positive charged surface: 265.054	Negative charged surface: 255.6	Volume: 268.375
Hydrophobic surface: 385.449	Hydrophilic surface: 140.126

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:

MMs02792520
PUBCHEM-ZINC01260113