MMsINC Database Search


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

MMsINC code: MMs02146965

Type: Neutral
Formula: C₁₄H₁₂O₄S

SMILES:

S(CCC(O)=O)c1c2c(cccc2C(O)=O)ccc1

InChI:

InChI=1/C14H12O4S/c15-12(16)7-8-19-11-6-2-4-9-3-1-5-10(13(9)11)14(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9119 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -4.13132	SlogP: 3.1048	Reactive groups: 0

Topological Properties
Globularity: 0.0192505	Sterimol/B1: 2.84055	Sterimol/B2: 2.86854	Sterimol/B3: 3.99114
Sterimol/B4: 6.00005	Sterimol/L: 15.1101

Surface and Volume Properties
Accessible surface: 465.201	Positive charged surface: 253.181	Negative charged surface: 203.727	Volume: 241.875
Hydrophobic surface: 280.429	Hydrophilic surface: 184.772

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02146966
MAYBRIDGE-ZINC00173112