MMsINC Database Search


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MMsINC code: MMs00983090

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCC(CC1)C)cccc3C

InChI:

InChI=1/C19H21NO2S/c1-12-6-8-20(9-7-12)19(21)16-10-14-11-22-15-5-3-4-13(2)17(15)18(14)23-16/h3-5,10,12H,6-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.719 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.54294	SlogP: 4.75442	Reactive groups: 0

Topological Properties
Globularity: 0.0766272	Sterimol/B1: 2.16475	Sterimol/B2: 2.47267	Sterimol/B3: 4.96035
Sterimol/B4: 7.15096	Sterimol/L: 16.4521

Surface and Volume Properties
Accessible surface: 561.558	Positive charged surface: 376.332	Negative charged surface: 185.226	Volume: 314.5
Hydrophobic surface: 480.946	Hydrophilic surface: 80.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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.