MMsINC Database Search


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MMsINC code: MMs01063804

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2CCCCc2ccc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C22H24N2O2S/c25-27(26,24-22-11-5-7-15-6-1-2-8-17(15)22)16-12-13-21-19(14-16)18-9-3-4-10-20(18)23-21/h5,7,11-14,23-24H,1-4,6,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5882 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.98822	SlogP: 4.72618	Reactive groups: 0

Topological Properties
Globularity: 0.200878	Sterimol/B1: 2.70127	Sterimol/B2: 3.24842	Sterimol/B3: 6.2883
Sterimol/B4: 7.51398	Sterimol/L: 14.8117

Surface and Volume Properties
Accessible surface: 606.593	Positive charged surface: 406.743	Negative charged surface: 195.559	Volume: 359.875
Hydrophobic surface: 503.982	Hydrophilic surface: 102.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.