MMsINC Database Search


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MMsINC code: MMs01410387

Type: Neutral
Formula: C₂₀H₁₉N₃OS₂

SMILES:

s1c(ncc1CSc1nc2c(n1CCOC)cccc2)-c1ccccc1

InChI:

InChI=1/C20H19N3OS2/c1-24-12-11-23-18-10-6-5-9-17(18)22-20(23)25-14-16-13-21-19(26-16)15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0443 kcal/mol

Physical Properties
Molecular Weight: 381.524 g/mol	logS: -6.94048	SlogP: 5.6313	Reactive groups: 0

Topological Properties
Globularity: 0.0443032	Sterimol/B1: 2.43999	Sterimol/B2: 3.74322	Sterimol/B3: 4.24863
Sterimol/B4: 10.1895	Sterimol/L: 19.9219

Surface and Volume Properties
Accessible surface: 671.709	Positive charged surface: 422.758	Negative charged surface: 248.951	Volume: 362.25
Hydrophobic surface: 593.693	Hydrophilic surface: 78.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.