MMsINC Database Search


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MMsINC code: MMs02144239

Type: Ionized
Formula: C₁₅H₁₀O₄S-2

SMILES:

S(C(C(=O)[O-])c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12O4S/c16-14(17)11-8-4-5-9-12(11)20-13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,16,17)(H,18,19)/p-2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5313 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -4.66032	SlogP: 0.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0470121	Sterimol/B1: 3.41378	Sterimol/B2: 3.72553	Sterimol/B3: 4.34397
Sterimol/B4: 5.5232	Sterimol/L: 14.3262

Surface and Volume Properties
Accessible surface: 476.211	Positive charged surface: 189.686	Negative charged surface: 286.526	Volume: 254.375
Hydrophobic surface: 316.089	Hydrophilic surface: 160.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02144238
MAYBRIDGE-ZINC00161479