MMsINC Database Search


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MMsINC code: MMs02271401

Type: Ionized
Formula: C₁₅H₁₀O₄S-2

SMILES:

S(Cc1ccc(cc1)C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12O4S/c16-14(17)11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4771 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -4.63388	SlogP: 0.9723	Reactive groups: 0

Topological Properties
Globularity: 0.0615503	Sterimol/B1: 2.66895	Sterimol/B2: 3.04889	Sterimol/B3: 3.38823
Sterimol/B4: 6.35417	Sterimol/L: 14.6753

Surface and Volume Properties
Accessible surface: 484.743	Positive charged surface: 204.406	Negative charged surface: 280.337	Volume: 255.625
Hydrophobic surface: 284.292	Hydrophilic surface: 200.451

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:

MMs02271400
NCID-ZINC01624336