MMsINC Database Search


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MMsINC code: MMs02367709

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(CC(OC(=O)c1ccccc1)c1ccccc1)CCN(C)C

InChI:

InChI=1/C19H23NO2S/c1-20(2)13-14-23-15-18(16-9-5-3-6-10-16)22-19(21)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9734 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.42428	SlogP: 3.975	Reactive groups: 0

Topological Properties
Globularity: 0.0805996	Sterimol/B1: 3.77007	Sterimol/B2: 3.91268	Sterimol/B3: 4.93923
Sterimol/B4: 8.55068	Sterimol/L: 15.6481

Surface and Volume Properties
Accessible surface: 641.371	Positive charged surface: 428.542	Negative charged surface: 212.829	Volume: 335.375
Hydrophobic surface: 587.662	Hydrophilic surface: 53.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02367710
NCID-ZINC01761758