MMsINC Database Search


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MMsINC code: MMs01138928

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)CCCC(=O)NCCc1ccccc1

InChI:

InChI=1/C20H22N2O2S/c23-19(21-13-12-16-7-2-1-3-8-16)11-6-14-22-17-9-4-5-10-18(17)25-15-20(22)24/h1-5,7-10H,6,11-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0241 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.73685	SlogP: 3.26437	Reactive groups: 0

Topological Properties
Globularity: 0.0407723	Sterimol/B1: 2.47269	Sterimol/B2: 4.61018	Sterimol/B3: 4.67793
Sterimol/B4: 5.287	Sterimol/L: 19.6674

Surface and Volume Properties
Accessible surface: 639.429	Positive charged surface: 389.296	Negative charged surface: 250.133	Volume: 345
Hydrophobic surface: 518.06	Hydrophilic surface: 121.369

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.