MMsINC Database Search


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MMsINC code: MMs03223261

Type: Neutral
Formula: C₂₃H₂₈OS

SMILES:

s1cccc1\C=C\C(=O)c1cc2c(cc1CC)C(CCC2(C)C)(C)C

InChI:

InChI=1/C23H28OS/c1-6-16-14-19-20(23(4,5)12-11-22(19,2)3)15-18(16)21(24)10-9-17-8-7-13-25-17/h7-10,13-15H,6,11-12H2,1-5H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.769 kcal/mol

Physical Properties
Molecular Weight: 352.542 g/mol	logS: -8.69644	SlogP: 6.55557	Reactive groups: 1

Topological Properties
Globularity: 0.0694573	Sterimol/B1: 2.53662	Sterimol/B2: 2.75345	Sterimol/B3: 4.51651
Sterimol/B4: 9.48288	Sterimol/L: 16.8056

Surface and Volume Properties
Accessible surface: 620.954	Positive charged surface: 357.12	Negative charged surface: 263.834	Volume: 366.5
Hydrophobic surface: 514.68	Hydrophilic surface: 106.274

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.