MMsINC Database Search


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MMsINC code: MMs00303224

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(CCO)c1nc2c(n1CCOc1ccccc1C)cccc2

InChI:

InChI=1/C18H20N2O2S/c1-14-6-2-5-9-17(14)22-12-10-20-16-8-4-3-7-15(16)19-18(20)23-13-11-21/h2-9,21H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5546 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.12438	SlogP: 3.77452	Reactive groups: 0

Topological Properties
Globularity: 0.119496	Sterimol/B1: 1.97889	Sterimol/B2: 6.20579	Sterimol/B3: 6.78047
Sterimol/B4: 7.33891	Sterimol/L: 14.9573

Surface and Volume Properties
Accessible surface: 611.01	Positive charged surface: 390.489	Negative charged surface: 220.522	Volume: 323.5
Hydrophobic surface: 507.764	Hydrophilic surface: 103.246

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.