MMsINC Database Search


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MMsINC code: MMs00604554

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

S=C(N1CCOCC1)c1ccc(OCc2cc(ccc2)C)cc1

InChI:

InChI=1/C19H21NO2S/c1-15-3-2-4-16(13-15)14-22-18-7-5-17(6-8-18)19(23)20-9-11-21-12-10-20/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.736 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.4806	SlogP: 3.84812	Reactive groups: 0

Topological Properties
Globularity: 0.042684	Sterimol/B1: 2.47448	Sterimol/B2: 4.01999	Sterimol/B3: 4.62805
Sterimol/B4: 5.64227	Sterimol/L: 18.7657

Surface and Volume Properties
Accessible surface: 602.517	Positive charged surface: 383.238	Negative charged surface: 219.279	Volume: 324.25
Hydrophobic surface: 521.22	Hydrophilic surface: 81.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.