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MMsINC code: MMs00276152

Type: Ionized
Formula: C₁₆H₁₂O₄S₂-2

SMILES:

S(CCSc1ccccc1C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H14O4S2/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5237 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -5.68172	SlogP: 1.298	Reactive groups: 0

Topological Properties
Globularity: 0.0197198	Sterimol/B1: 3.1525	Sterimol/B2: 3.85654	Sterimol/B3: 4.24775
Sterimol/B4: 5.71513	Sterimol/L: 16.8462

Surface and Volume Properties
Accessible surface: 559.727	Positive charged surface: 243.439	Negative charged surface: 316.288	Volume: 293.625
Hydrophobic surface: 348.687	Hydrophilic surface: 211.04

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

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Parent related molecule:

MMs00276151
ASINEX-ZINC02675142