MMsINC Database Search


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MMsINC code: MMs03755736

Type: Neutral
Formula: C₁₈H₂₀N₃OS+

SMILES:

s1cc([n+](CCCOC)c1Nc1cccnc1)-c1ccccc1

InChI:

InChI=1/C18H19N3OS/c1-22-12-6-11-21-17(15-7-3-2-4-8-15)14-23-18(21)20-16-9-5-10-19-13-16/h2-5,7-10,13-14H,6,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.592 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -3.82764	SlogP: 4.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0307774	Sterimol/B1: 2.20022	Sterimol/B2: 2.75343	Sterimol/B3: 3.26708
Sterimol/B4: 10.5363	Sterimol/L: 16.1018

Surface and Volume Properties
Accessible surface: 574.71	Positive charged surface: 391.416	Negative charged surface: 183.294	Volume: 318.25
Hydrophobic surface: 520.355	Hydrophilic surface: 54.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.