MMsINC Database Search


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MMsINC code: MMs01268269

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)Cc1ccccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H20N2O2S/c1-3-24-17-11-9-16(10-12-17)19-14(2)25-20(22-19)21-18(23)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7083 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.97387	SlogP: 4.69839	Reactive groups: 0

Topological Properties
Globularity: 0.0269775	Sterimol/B1: 3.47049	Sterimol/B2: 3.59042	Sterimol/B3: 3.8774
Sterimol/B4: 5.30659	Sterimol/L: 21.6281

Surface and Volume Properties
Accessible surface: 645.004	Positive charged surface: 396.302	Negative charged surface: 248.702	Volume: 340.75
Hydrophobic surface: 550.511	Hydrophilic surface: 94.493

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.