MMsINC Database Search


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MMsINC code: MMs01668956

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1cccc1C(=O)N1CCC(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2S/c1-14-4-6-15(7-5-14)13-20-18(22)16-8-10-21(11-9-16)19(23)17-3-2-12-24-17/h2-7,12,16H,8-11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6588 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -3.95494	SlogP: 3.49152	Reactive groups: 0

Topological Properties
Globularity: 0.0412681	Sterimol/B1: 2.95565	Sterimol/B2: 3.29094	Sterimol/B3: 4.10731
Sterimol/B4: 5.02036	Sterimol/L: 20.043

Surface and Volume Properties
Accessible surface: 617.417	Positive charged surface: 370.66	Negative charged surface: 246.757	Volume: 329.75
Hydrophobic surface: 538.949	Hydrophilic surface: 78.468

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.