MMsINC Database Search


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MMsINC code: MMs01070043

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc2c3CCCCCc3[nH]c2cc1

InChI:

InChI=1/C22H24N2O2S/c25-27(26,24-13-12-16-6-4-5-7-17(16)15-24)18-10-11-22-20(14-18)19-8-2-1-3-9-21(19)23-22/h4-7,10-11,14,23H,1-3,8-9,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2789 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.14414	SlogP: 4.45011	Reactive groups: 0

Topological Properties
Globularity: 0.053205	Sterimol/B1: 2.8239	Sterimol/B2: 3.56358	Sterimol/B3: 5.31676
Sterimol/B4: 6.26925	Sterimol/L: 18.2634

Surface and Volume Properties
Accessible surface: 619.441	Positive charged surface: 395.405	Negative charged surface: 218.891	Volume: 360.5
Hydrophobic surface: 538.261	Hydrophilic surface: 81.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.