MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02225203

Type: Neutral
Formula: C₂₂H₃₂O₂S

SMILES:

S(=O)(=O)(C\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)c1ccc(cc1)C

InChI:

InChI=1/C22H32O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10-,20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3061 kcal/mol

Physical Properties
Molecular Weight: 360.562 g/mol	logS: -6.86424	SlogP: 6.18792	Reactive groups: 0

Topological Properties
Globularity: 0.315283	Sterimol/B1: 4.21327	Sterimol/B2: 4.29309	Sterimol/B3: 5.89669
Sterimol/B4: 9.87663	Sterimol/L: 13.3061

Surface and Volume Properties
Accessible surface: 688.121	Positive charged surface: 427.558	Negative charged surface: 260.563	Volume: 387.5
Hydrophobic surface: 599.164	Hydrophilic surface: 88.957

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.