MMsINC Database Search


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MMsINC code: MMs00500496

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)N(CCC)CCC

InChI:

InChI=1/C18H22N2O2S/c1-3-11-20(12-4-2)18(22)14-8-5-6-9-15(14)19-17(21)16-10-7-13-23-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4869 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.25964	SlogP: 4.2626	Reactive groups: 0

Topological Properties
Globularity: 0.17515	Sterimol/B1: 2.50621	Sterimol/B2: 4.27764	Sterimol/B3: 6.23385
Sterimol/B4: 7.75536	Sterimol/L: 14.4572

Surface and Volume Properties
Accessible surface: 586.622	Positive charged surface: 340.038	Negative charged surface: 246.584	Volume: 325.5
Hydrophobic surface: 489.567	Hydrophilic surface: 97.055

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.