MMsINC Database Search


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MMsINC code: MMs02010192

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2c(n(c1)Cc1cc(ccc1)C)cccc2

InChI:

InChI=1/C23H26N2OS/c1-18-8-7-9-19(14-18)15-25-16-22(20-10-3-4-11-21(20)25)27-17-23(26)24-12-5-2-6-13-24/h3-4,7-11,14,16H,2,5-6,12-13,15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2766 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -5.65274	SlogP: 5.36902	Reactive groups: 0

Topological Properties
Globularity: 0.0523141	Sterimol/B1: 2.65339	Sterimol/B2: 3.89378	Sterimol/B3: 4.80635
Sterimol/B4: 8.45298	Sterimol/L: 18.292

Surface and Volume Properties
Accessible surface: 671.265	Positive charged surface: 424.963	Negative charged surface: 240.413	Volume: 385.75
Hydrophobic surface: 590.195	Hydrophilic surface: 81.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.