MMsINC Database Search


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MMsINC code: MMs03165168

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc2c(cc(cc2)C)cc1

InChI:

InChI=1/C21H22N2O2S/c1-17-7-8-19-16-21(10-9-18(19)15-17)26(24,25)23-13-11-22(12-14-23)20-5-3-2-4-6-20/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.854 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.52083	SlogP: 3.65912	Reactive groups: 0

Topological Properties
Globularity: 0.0464726	Sterimol/B1: 2.38308	Sterimol/B2: 3.5634	Sterimol/B3: 5.02022
Sterimol/B4: 5.92154	Sterimol/L: 19.9311

Surface and Volume Properties
Accessible surface: 610.125	Positive charged surface: 352.936	Negative charged surface: 246.569	Volume: 348.5
Hydrophobic surface: 544.86	Hydrophilic surface: 65.265

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.