MMsINC Database Search


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MMsINC code: MMs02365910

Type: Neutral
Formula: C₂₁H₁₄OS₂

SMILES:

s1cc(c(-c2ccccc2)c1C(=O)c1sccc1)-c1ccccc1

InChI:

InChI=1/C21H14OS2/c22-20(18-12-7-13-23-18)21-19(16-10-5-2-6-11-16)17(14-24-21)15-8-3-1-4-9-15/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.88 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -7.92379	SlogP: 6.3746	Reactive groups: 0

Topological Properties
Globularity: 0.0680799	Sterimol/B1: 2.98894	Sterimol/B2: 3.97504	Sterimol/B3: 3.98042
Sterimol/B4: 7.23211	Sterimol/L: 16.2264

Surface and Volume Properties
Accessible surface: 561.148	Positive charged surface: 269.595	Negative charged surface: 291.553	Volume: 322.75
Hydrophobic surface: 541.293	Hydrophilic surface: 19.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.