MMsINC Database Search


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MMsINC code: MMs01048856

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(Cc1cc(ccc1)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1255 kcal/mol

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

Topological Properties
Globularity: 0.0711771	Sterimol/B1: 2.35592	Sterimol/B2: 3.35282	Sterimol/B3: 5.92861
Sterimol/B4: 9.13606	Sterimol/L: 18.0998

Surface and Volume Properties
Accessible surface: 674.273	Positive charged surface: 425.407	Negative charged surface: 243.409	Volume: 369.5
Hydrophobic surface: 609.627	Hydrophilic surface: 64.646

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.