MMsINC Database Search


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MMsINC code: MMs02912091

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)N1CCCCC1)c1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C23H26N2O3S/c1-18-9-3-4-10-19(18)15-25-16-22(20-11-5-6-12-21(20)25)29(27,28)17-23(26)24-13-7-2-8-14-24/h3-6,9-12,16H,2,7-8,13-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3937 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -4.77203	SlogP: 4.05062	Reactive groups: 0

Topological Properties
Globularity: 0.144284	Sterimol/B1: 3.13147	Sterimol/B2: 3.17492	Sterimol/B3: 6.14131
Sterimol/B4: 8.63496	Sterimol/L: 15.9801

Surface and Volume Properties
Accessible surface: 664.646	Positive charged surface: 395.983	Negative charged surface: 263.895	Volume: 392.625
Hydrophobic surface: 566.361	Hydrophilic surface: 98.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.