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MMsINC code: MMs02252881

Type: Neutral
Formula: C₁₉H₁₄O₄S₃

SMILES:

s1cccc1C(Sc1ccccc1C(O)=O)Sc1ccccc1C(O)=O

InChI:

InChI=1/C19H14O4S3/c20-17(21)12-6-1-3-8-14(12)25-19(16-10-5-11-24-16)26-15-9-4-2-7-13(15)18(22)23/h1-11,19H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.567 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -6.61612	SlogP: 5.8232	Reactive groups: 0

Topological Properties
Globularity: 0.179466	Sterimol/B1: 2.94147	Sterimol/B2: 3.52352	Sterimol/B3: 5.85452
Sterimol/B4: 8.39648	Sterimol/L: 14.2918

Surface and Volume Properties
Accessible surface: 597.704	Positive charged surface: 295.161	Negative charged surface: 302.543	Volume: 343.625
Hydrophobic surface: 400.747	Hydrophilic surface: 196.957

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02252882
NCID-ZINC01599628