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MMsINC code: MMs02146966

Type: Ionized
Formula: C₁₄H₁₀O₄S-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7834 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -4.65222	SlogP: 0.4354	Reactive groups: 0

Topological Properties
Globularity: 0.0849158	Sterimol/B1: 3.20261	Sterimol/B2: 3.69227	Sterimol/B3: 4.5304
Sterimol/B4: 6.55178	Sterimol/L: 13.9291

Surface and Volume Properties
Accessible surface: 460.738	Positive charged surface: 199.339	Negative charged surface: 252.136	Volume: 242
Hydrophobic surface: 274.537	Hydrophilic surface: 186.201

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

MMs02146965
MAYBRIDGE-ZINC00173112