MMsINC Database Search


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MMsINC code: MMs01553631

Type: Neutral
Formula: C₂₄H₂₂OS₂

SMILES:

s1ccc(C)c1\C=C\1/CC(C\C(=C\c2sccc2C)\C/1=O)c1ccccc1

InChI:

InChI=1/C24H22OS2/c1-16-8-10-26-22(16)14-20-12-19(18-6-4-3-5-7-18)13-21(24(20)25)15-23-17(2)9-11-27-23/h3-11,14-15,19H,12-13H2,1-2H3/b20-14+,21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.57 kcal/mol

Physical Properties
Molecular Weight: 390.571 g/mol	logS: -6.35285	SlogP: 7.04014	Reactive groups: 1

Topological Properties
Globularity: 0.0769876	Sterimol/B1: 2.28068	Sterimol/B2: 3.20497	Sterimol/B3: 4.63825
Sterimol/B4: 10.5601	Sterimol/L: 16.7918

Surface and Volume Properties
Accessible surface: 645.187	Positive charged surface: 328.138	Negative charged surface: 317.049	Volume: 381
Hydrophobic surface: 611.724	Hydrophilic surface: 33.463

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.