MMsINC Database Search


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MMsINC code: MMs01047323

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NCCCC

InChI:

InChI=1/C16H22N2O2S/c1-2-3-10-17-15(19)8-9-16(20)18-11-12-21-14-7-5-4-6-13(14)18/h4-7H,2-3,8-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6077 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.63183	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0154865	Sterimol/B1: 2.83083	Sterimol/B2: 3.17535	Sterimol/B3: 4.36027
Sterimol/B4: 5.82142	Sterimol/L: 19.4717

Surface and Volume Properties
Accessible surface: 582.265	Positive charged surface: 403.761	Negative charged surface: 178.504	Volume: 301.625
Hydrophobic surface: 451.91	Hydrophilic surface: 130.355

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.