MMsINC Database Search


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MMsINC code: MMs00437885

Type: Neutral
Formula: C₂₁H₂₃NO₂S

SMILES:

s1cccc1CNCc1cc(OCC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C21H23NO2S/c1-2-23-21-13-18(14-22-15-19-9-6-12-25-19)10-11-20(21)24-16-17-7-4-3-5-8-17/h3-13,22H,2,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2058 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.89582	SlogP: 5.8148	Reactive groups: 0

Topological Properties
Globularity: 0.0901555	Sterimol/B1: 2.39206	Sterimol/B2: 3.90223	Sterimol/B3: 4.84388
Sterimol/B4: 8.80415	Sterimol/L: 19.2324

Surface and Volume Properties
Accessible surface: 688.663	Positive charged surface: 417.416	Negative charged surface: 271.247	Volume: 358.875
Hydrophobic surface: 626.434	Hydrophilic surface: 62.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00437886
ASINEX-ZINC05019728