MMsINC Database Search


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MMsINC code: MMs00619076

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(Cc1ccccc1)C(C(=O)NCCc1ccc(OC)cc1)C

InChI:

InChI=1/C19H23NO2S/c1-15(23-14-17-6-4-3-5-7-17)19(21)20-13-12-16-8-10-18(22-2)11-9-16/h3-11,15H,12-14H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2403 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.72985	SlogP: 3.94217	Reactive groups: 0

Topological Properties
Globularity: 0.032049	Sterimol/B1: 2.14577	Sterimol/B2: 3.50676	Sterimol/B3: 3.64464
Sterimol/B4: 7.11385	Sterimol/L: 21.2797

Surface and Volume Properties
Accessible surface: 652.089	Positive charged surface: 416.228	Negative charged surface: 235.861	Volume: 335.875
Hydrophobic surface: 550.152	Hydrophilic surface: 101.937

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.