MMsINC Database Search


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MMsINC code: MMs03277287

Type: Neutral
Formula: C₂₄H₂₈O₂S

SMILES:

s1c(ccc1\C=C/C=1CC(CC(=O)C=1)(C)C)\C=C\C=1CC(CC(=O)C=1)(C)C

InChI:

InChI=1/C24H28O2S/c1-23(2)13-17(11-19(25)15-23)5-7-21-9-10-22(27-21)8-6-18-12-20(26)16-24(3,4)14-18/h5-12H,13-16H2,1-4H3/b7-5-,8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.009 kcal/mol

Physical Properties
Molecular Weight: 380.552 g/mol	logS: -6.91343	SlogP: 6.4055	Reactive groups: 1

Topological Properties
Globularity: 0.0662505	Sterimol/B1: 3.70257	Sterimol/B2: 4.54747	Sterimol/B3: 5.88971
Sterimol/B4: 5.96094	Sterimol/L: 16.3899

Surface and Volume Properties
Accessible surface: 639.288	Positive charged surface: 367.827	Negative charged surface: 271.461	Volume: 383.375
Hydrophobic surface: 489.513	Hydrophilic surface: 149.775

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.