MMsINC Database Search


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MMsINC code: MMs03717844

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1CC(=O)N(CCc2cccnc2)C1c1ccccc1OCC=C

InChI:

InChI=1/C19H20N2O2S/c1-2-12-23-17-8-4-3-7-16(17)19-21(18(22)14-24-19)11-9-15-6-5-10-20-13-15/h2-8,10,13,19H,1,9,11-12,14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4993 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.56431	SlogP: 3.55857	Reactive groups: 0

Topological Properties
Globularity: 0.461716	Sterimol/B1: 2.25988	Sterimol/B2: 2.499	Sterimol/B3: 7.86397
Sterimol/B4: 9.16573	Sterimol/L: 12.4611

Surface and Volume Properties
Accessible surface: 559.629	Positive charged surface: 350.005	Negative charged surface: 209.625	Volume: 332.375
Hydrophobic surface: 414.691	Hydrophilic surface: 144.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.