MMsINC Database Search


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MMsINC code: MMs02701045

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

s1cc(c2CCC(Cc12)CC)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H23NO2S/c1-3-13-5-10-16-17(12-23-18(16)11-13)19(21)20-14-6-8-15(9-7-14)22-4-2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7716 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.50546	SlogP: 4.91394	Reactive groups: 0

Topological Properties
Globularity: 0.0222478	Sterimol/B1: 2.43485	Sterimol/B2: 3.18614	Sterimol/B3: 4.19085
Sterimol/B4: 6.30045	Sterimol/L: 19.746

Surface and Volume Properties
Accessible surface: 602.866	Positive charged surface: 388.227	Negative charged surface: 214.639	Volume: 326.375
Hydrophobic surface: 520.123	Hydrophilic surface: 82.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.