MMsINC Database Search


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MMsINC code: MMs01720271

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(Cc1ccccc1)CC(=O)NCC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C19H22N2O2S/c1-14-7-6-8-15(2)19(14)21-17(22)11-20-18(23)13-24-12-16-9-4-3-5-10-16/h3-10H,11-13H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.686 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.84026	SlogP: 3.55794	Reactive groups: 0

Topological Properties
Globularity: 0.0261682	Sterimol/B1: 2.35491	Sterimol/B2: 2.98824	Sterimol/B3: 3.75775
Sterimol/B4: 6.98876	Sterimol/L: 21.2833

Surface and Volume Properties
Accessible surface: 640.667	Positive charged surface: 395.738	Negative charged surface: 244.929	Volume: 341.625
Hydrophobic surface: 525.754	Hydrophilic surface: 114.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.