MMsINC Database Search


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MMsINC code: MMs00152204

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

S(=O)(=O)(n1c2c(nc1)cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C22H28N2O2S/c1-14(2)17-11-18(15(3)4)22(19(12-17)16(5)6)27(25,26)24-13-23-20-9-7-8-10-21(20)24/h7-16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.993 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -7.63172	SlogP: 5.6435	Reactive groups: 0

Topological Properties
Globularity: 0.31692	Sterimol/B1: 4.16808	Sterimol/B2: 4.46051	Sterimol/B3: 5.37689
Sterimol/B4: 7.44524	Sterimol/L: 14.1319

Surface and Volume Properties
Accessible surface: 595.241	Positive charged surface: 366.337	Negative charged surface: 228.904	Volume: 376.25
Hydrophobic surface: 430.505	Hydrophilic surface: 164.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.