MMsINC Database Search


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MMsINC code: MMs02544766

Type: Ionized
Formula: C₁₄H₁₁O₂S-

SMILES:

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

InChI:

InChI=1/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3789 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -5.06251	SlogP: 2.439	Reactive groups: 0

Topological Properties
Globularity: 0.0425418	Sterimol/B1: 2.42331	Sterimol/B2: 3.34332	Sterimol/B3: 4.05705
Sterimol/B4: 4.96158	Sterimol/L: 14.889

Surface and Volume Properties
Accessible surface: 461.881	Positive charged surface: 209.218	Negative charged surface: 247.085	Volume: 234.125
Hydrophobic surface: 329.037	Hydrophilic surface: 132.844

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:

MMs02544765
OAKWOOD-ZINC02528973