MMsINC Database Search


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MMsINC code: MMs01436430

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1c(c(nc1NCCC)-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O2S/c1-4-13-21-20-22-18(14-5-9-16(23-2)10-6-14)19(25-20)15-7-11-17(24-3)12-8-15/h5-12H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.073 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -6.07281	SlogP: 5.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0428255	Sterimol/B1: 3.11921	Sterimol/B2: 3.76504	Sterimol/B3: 6.25682
Sterimol/B4: 6.73077	Sterimol/L: 17.5128

Surface and Volume Properties
Accessible surface: 639.607	Positive charged surface: 457.097	Negative charged surface: 182.51	Volume: 348.375
Hydrophobic surface: 550.685	Hydrophilic surface: 88.922

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.