MMsINC Database Search


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MMsINC code: MMs02001205

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.466 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -6.42731	SlogP: 5.1855	Reactive groups: 0

Topological Properties
Globularity: 0.115175	Sterimol/B1: 2.57793	Sterimol/B2: 5.64511	Sterimol/B3: 6.24548
Sterimol/B4: 6.98767	Sterimol/L: 16.2533

Surface and Volume Properties
Accessible surface: 655.374	Positive charged surface: 414.273	Negative charged surface: 236.256	Volume: 364.875
Hydrophobic surface: 562.528	Hydrophilic surface: 92.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.