MMsINC Database Search


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MMsINC code: MMs00222679

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1cccc1C(=O)Nc1nc2c(n1CCOc1ccccc1C)cccc2

InChI:

InChI=1/C21H19N3O2S/c1-15-7-2-5-10-18(15)26-13-12-24-17-9-4-3-8-16(17)22-21(24)23-20(25)19-11-6-14-27-19/h2-11,14H,12-13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4769 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.08218	SlogP: 5.00392	Reactive groups: 0

Topological Properties
Globularity: 0.119712	Sterimol/B1: 2.01099	Sterimol/B2: 6.48649	Sterimol/B3: 6.76934
Sterimol/B4: 8.80302	Sterimol/L: 14.9955

Surface and Volume Properties
Accessible surface: 660.713	Positive charged surface: 352.593	Negative charged surface: 308.12	Volume: 360
Hydrophobic surface: 596.639	Hydrophilic surface: 64.074

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.