MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

APOLLO-ZINC01641231

MMsINC code: MMs00049659

Type: Ionized
Formula: C₈H₇O₂S-

SMILES:

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

InChI:

InChI=1/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.836 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -2.63613	SlogP: 0.772	Reactive groups: 0

Topological Properties
Globularity: 0.0511366	Sterimol/B1: 2.38636	Sterimol/B2: 3.65176	Sterimol/B3: 3.69589
Sterimol/B4: 4.95682	Sterimol/L: 11.4661

Surface and Volume Properties
Accessible surface: 342.634	Positive charged surface: 147.126	Negative charged surface: 195.508	Volume: 151.875
Hydrophobic surface: 211.392	Hydrophilic surface: 131.242

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:

MMs00049658
APOLLO-ZINC01641231