MMsINC Database Search


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MMsINC code: MMs03451957

Type: Neutral
Formula: C₂₀H₁₂O₃S

SMILES:

S(c1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1)c1ccccc1

InChI:

InChI=1/C20H12O3S/c21-15-10-11-16(24-12-6-2-1-3-7-12)18-17(15)19(22)13-8-4-5-9-14(13)20(18)23/h1-11,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.314 kcal/mol

Physical Properties
Molecular Weight: 332.379 g/mol	logS: -6.36831	SlogP: 4.3188	Reactive groups: 0

Topological Properties
Globularity: 0.154741	Sterimol/B1: 2.60772	Sterimol/B2: 4.1558	Sterimol/B3: 5.62792
Sterimol/B4: 7.81851	Sterimol/L: 12.9546

Surface and Volume Properties
Accessible surface: 523.021	Positive charged surface: 274.605	Negative charged surface: 248.416	Volume: 299
Hydrophobic surface: 400.422	Hydrophilic surface: 122.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.