MMsINC Database Search


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MMsINC code: MMs02252882

Type: Ionized
Formula: C₁₉H₁₂O₄S₃-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.332 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -7.13702	SlogP: 3.1538	Reactive groups: 0

Topological Properties
Globularity: 0.122259	Sterimol/B1: 2.83301	Sterimol/B2: 5.19179	Sterimol/B3: 5.30433
Sterimol/B4: 6.93533	Sterimol/L: 13.9202

Surface and Volume Properties
Accessible surface: 573.007	Positive charged surface: 231.242	Negative charged surface: 341.765	Volume: 344.375
Hydrophobic surface: 391.253	Hydrophilic surface: 181.754

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:

MMs02252881
NCID-ZINC01599628