MMsINC Database Search


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MMsINC code: MMs03085806

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCC2(CCCN(C2)c2cc(ccc2)-c2ccccc2)CC1)C

InChI:

InChI=1/C22H28N2O2S/c1-27(25,26)24-15-12-22(13-16-24)11-6-14-23(18-22)21-10-5-9-20(17-21)19-7-3-2-4-8-19/h2-5,7-10,17H,6,11-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.906 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -4.67836	SlogP: 3.9956	Reactive groups: 0

Topological Properties
Globularity: 0.104936	Sterimol/B1: 2.05223	Sterimol/B2: 3.30481	Sterimol/B3: 5.21484
Sterimol/B4: 8.95126	Sterimol/L: 17.9361

Surface and Volume Properties
Accessible surface: 630.135	Positive charged surface: 373.781	Negative charged surface: 245.283	Volume: 374.625
Hydrophobic surface: 563.639	Hydrophilic surface: 66.496

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.