MMsINC Database Search


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MMsINC code: MMs01808797

Type: Neutral
Formula: C₁₈H₁₂O₂S₃

SMILES:

s1c(SC(=O)c2ccccc2)ccc1SC(=O)c1ccccc1

InChI:

InChI=1/C18H12O2S3/c19-17(13-7-3-1-4-8-13)22-15-11-12-16(21-15)23-18(20)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.803 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -8.01437	SlogP: 5.6131	Reactive groups: 0

Topological Properties
Globularity: 2.72104e-07	Sterimol/B1: 2.1861	Sterimol/B2: 2.19213	Sterimol/B3: 3.25166
Sterimol/B4: 7.83801	Sterimol/L: 18.1587

Surface and Volume Properties
Accessible surface: 584.625	Positive charged surface: 268.634	Negative charged surface: 315.991	Volume: 318.125
Hydrophobic surface: 544.595	Hydrophilic surface: 40.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.