MMsINC Database Search


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MMsINC code: MMs02311138

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(c1ccc(cc1)C(O)CCN1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H23NO2S/c21-19(10-11-20-12-14-22-15-13-20)16-6-8-18(9-7-16)23-17-4-2-1-3-5-17/h1-9,19,21H,10-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6005 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.3923	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.0589624	Sterimol/B1: 2.54426	Sterimol/B2: 3.04188	Sterimol/B3: 4.24974
Sterimol/B4: 7.73909	Sterimol/L: 17.5776

Surface and Volume Properties
Accessible surface: 600.725	Positive charged surface: 403.098	Negative charged surface: 197.627	Volume: 327.875
Hydrophobic surface: 515.395	Hydrophilic surface: 85.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02311139
NCID-ZINC01675860