MMsINC Database Search


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MMsINC code: MMs02544768

Type: Ionized
Formula: C₁₄H₁₁O₂S-

SMILES:

S(C)c1ccc(cc1)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12O2S/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)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)=56.9209 kcal/mol

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

Topological Properties
Globularity: 0.0691655	Sterimol/B1: 3.37324	Sterimol/B2: 3.40302	Sterimol/B3: 4.36299
Sterimol/B4: 4.48009	Sterimol/L: 14.5348

Surface and Volume Properties
Accessible surface: 461.329	Positive charged surface: 210.929	Negative charged surface: 247.594	Volume: 231.125
Hydrophobic surface: 344.017	Hydrophilic surface: 117.312

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:

MMs02544767
OAKWOOD-ZINC02528974