MMsINC Database Search


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MMsINC code: MMs00730576

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1c(-c2ccccc2)c(cc1C(=O)NCCCN1CCCC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1959 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.39421	SlogP: 3.46582	Reactive groups: 0

Topological Properties
Globularity: 0.0324964	Sterimol/B1: 2.82388	Sterimol/B2: 3.58259	Sterimol/B3: 3.85639
Sterimol/B4: 7.38701	Sterimol/L: 18.7525

Surface and Volume Properties
Accessible surface: 633.449	Positive charged surface: 392.784	Negative charged surface: 240.665	Volume: 334
Hydrophobic surface: 545.687	Hydrophilic surface: 87.762

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.