MMsINC Database Search


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MMsINC code: MMs02060869

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1cc(nc1-c1cc(ccc1)C)CCNC(=O)COc1ccccc1

InChI:

InChI=1/C20H20N2O2S/c1-15-6-5-7-16(12-15)20-22-17(14-25-20)10-11-21-19(23)13-24-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3178 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.61933	SlogP: 3.85619	Reactive groups: 0

Topological Properties
Globularity: 0.0175563	Sterimol/B1: 2.51718	Sterimol/B2: 3.55033	Sterimol/B3: 3.87181
Sterimol/B4: 6.39748	Sterimol/L: 21.9913

Surface and Volume Properties
Accessible surface: 665.09	Positive charged surface: 383.735	Negative charged surface: 281.355	Volume: 345.125
Hydrophobic surface: 592.408	Hydrophilic surface: 72.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.