MMsINC Database Search


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MMsINC code: MMs01966901

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c2c(nc1-c1ccc(OC)cc1)CCN(C2)C(=O)COc1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-25-16-9-7-15(8-10-16)21-22-18-11-12-23(13-19(18)27-21)20(24)14-26-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9617 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.36512	SlogP: 4.04877	Reactive groups: 0

Topological Properties
Globularity: 0.0305641	Sterimol/B1: 2.49593	Sterimol/B2: 3.96603	Sterimol/B3: 4.82999
Sterimol/B4: 6.4379	Sterimol/L: 21.6441

Surface and Volume Properties
Accessible surface: 659.943	Positive charged surface: 419.417	Negative charged surface: 240.526	Volume: 357.125
Hydrophobic surface: 590.938	Hydrophilic surface: 69.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.