MMsINC Database Search


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MMsINC code: MMs00983291

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c-2c(cc1C(=O)N(C)C1CCCCC1)COc1c-2cccc1

InChI:

InChI=1/C19H21NO2S/c1-20(14-7-3-2-4-8-14)19(21)17-11-13-12-22-16-10-6-5-9-15(16)18(13)23-17/h5-6,9-11,14H,2-4,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5715 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.27079	SlogP: 4.9786	Reactive groups: 0

Topological Properties
Globularity: 0.0404506	Sterimol/B1: 3.06978	Sterimol/B2: 3.74093	Sterimol/B3: 4.04518
Sterimol/B4: 5.97073	Sterimol/L: 17.7738

Surface and Volume Properties
Accessible surface: 561.861	Positive charged surface: 373.784	Negative charged surface: 188.078	Volume: 315.125
Hydrophobic surface: 506.046	Hydrophilic surface: 55.815

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.