MMsINC Database Search


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

MMsINC code: MMs02689845

Type: Ionized
Formula: C₁₄H₉O₂S-

SMILES:

s1c2c(c3c1cccc3)cccc2CC(=O)[O-]

InChI:

InChI=1/C14H10O2S/c15-13(16)8-9-4-3-6-11-10-5-1-2-7-12(10)17-14(9)11/h1-7H,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1007 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -5.02331	SlogP: 2.34687	Reactive groups: 0

Topological Properties
Globularity: 0.0313434	Sterimol/B1: 2.91539	Sterimol/B2: 3.2858	Sterimol/B3: 4.42348
Sterimol/B4: 4.69435	Sterimol/L: 13.352

Surface and Volume Properties
Accessible surface: 423.956	Positive charged surface: 185.86	Negative charged surface: 227.625	Volume: 220.75
Hydrophobic surface: 341.711	Hydrophilic surface: 82.245

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:

MMs02689844
PUBCHEM-ZINC00480908