MMsINC Database Search


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MMsINC code: MMs00240305

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCCC1)c1ccc(cc1)CC

InChI:

InChI=1/C22H28N2O2S/c1-3-17-10-12-19(13-11-17)24(22(26)20-14-9-16(2)27-20)15-21(25)23-18-7-5-4-6-8-18/h9-14,18H,3-8,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.551 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -6.00179	SlogP: 4.71459	Reactive groups: 0

Topological Properties
Globularity: 0.0754197	Sterimol/B1: 3.32786	Sterimol/B2: 4.19579	Sterimol/B3: 5.16331
Sterimol/B4: 7.33516	Sterimol/L: 17.482

Surface and Volume Properties
Accessible surface: 656.403	Positive charged surface: 437.803	Negative charged surface: 218.601	Volume: 382.25
Hydrophobic surface: 570.82	Hydrophilic surface: 85.583

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.