MMsINC Database Search


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MMsINC code: MMs02374271

Type: Neutral
Formula: C₂₅H₂₂OS₂

SMILES:

s1cc(C(=O)c2cscc2CCc2ccccc2)c(c1)CCc1ccccc1

InChI:

InChI=1/C25H22OS2/c26-25(23-17-27-15-21(23)13-11-19-7-3-1-4-8-19)24-18-28-16-22(24)14-12-20-9-5-2-6-10-20/h1-10,15-18H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8283 kcal/mol

Physical Properties
Molecular Weight: 402.582 g/mol	logS: -7.12089	SlogP: 6.61088	Reactive groups: 0

Topological Properties
Globularity: 0.214413	Sterimol/B1: 2.44011	Sterimol/B2: 4.86074	Sterimol/B3: 5.70278
Sterimol/B4: 10.5574	Sterimol/L: 14.5099

Surface and Volume Properties
Accessible surface: 661.78	Positive charged surface: 306.286	Negative charged surface: 355.494	Volume: 398.875
Hydrophobic surface: 652.279	Hydrophilic surface: 9.501

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.