MMsINC Database Search


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MMsINC code: MMs01048853

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(Cc1ccccc1C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C22H24N2OS/c1-17-8-2-3-9-18(17)16-26-21-14-24(20-11-5-4-10-19(20)21)15-22(25)23-12-6-7-13-23/h2-5,8-11,14H,6-7,12-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3393 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -5.45097	SlogP: 5.39722	Reactive groups: 0

Topological Properties
Globularity: 0.0787099	Sterimol/B1: 2.24943	Sterimol/B2: 4.47346	Sterimol/B3: 6.32638
Sterimol/B4: 7.72259	Sterimol/L: 18.2725

Surface and Volume Properties
Accessible surface: 663.676	Positive charged surface: 414.938	Negative charged surface: 243.28	Volume: 368
Hydrophobic surface: 603.138	Hydrophilic surface: 60.538

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.