MMsINC Database Search


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MMsINC code: MMs00863708

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H28N2O2S/c25-27(26,22-13-11-20(12-14-22)19-7-3-1-4-8-19)24-17-15-23(16-18-24)21-9-5-2-6-10-21/h2,5-6,9-14,19H,1,3-4,7-8,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.412 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -6.11701	SlogP: 4.2452	Reactive groups: 0

Topological Properties
Globularity: 0.0619609	Sterimol/B1: 3.38317	Sterimol/B2: 3.61318	Sterimol/B3: 4.40515
Sterimol/B4: 6.07489	Sterimol/L: 20.6207

Surface and Volume Properties
Accessible surface: 647.898	Positive charged surface: 429.178	Negative charged surface: 218.719	Volume: 377.875
Hydrophobic surface: 581.843	Hydrophilic surface: 66.055

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.