MMsINC Database Search


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MMsINC code: MMs00983344

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c-2c(cc1C(=O)N1CC(CC(C1)C)C)COc1c-2cccc1

InChI:

InChI=1/C19H21NO2S/c1-12-7-13(2)10-20(9-12)19(21)17-8-14-11-22-16-6-4-3-5-15(16)18(14)23-17/h3-6,8,12-13H,7,9-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7984 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -4.95734	SlogP: 4.692	Reactive groups: 0

Topological Properties
Globularity: 0.0841604	Sterimol/B1: 2.18712	Sterimol/B2: 2.36126	Sterimol/B3: 4.81969
Sterimol/B4: 7.16522	Sterimol/L: 15.7992

Surface and Volume Properties
Accessible surface: 561.712	Positive charged surface: 361.705	Negative charged surface: 200.007	Volume: 315.625
Hydrophobic surface: 467.805	Hydrophilic surface: 93.907

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

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.