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MMsINC code: MMs01217181

Type: Neutral
Formula: C₁₈H₂₄N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C18H24N4O2S/c1-13-11-16(22(2)3)21-18(20-13)25-12-14-5-7-15(8-6-14)17(23)19-9-10-24-4/h5-8,11H,9-10,12H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5598 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -4.51961	SlogP: 2.78592	Reactive groups: 0

Topological Properties
Globularity: 0.047582	Sterimol/B1: 2.27537	Sterimol/B2: 2.54681	Sterimol/B3: 5.94609
Sterimol/B4: 7.68634	Sterimol/L: 20.5198

Surface and Volume Properties
Accessible surface: 687.871	Positive charged surface: 516.707	Negative charged surface: 171.164	Volume: 353.5
Hydrophobic surface: 575.969	Hydrophilic surface: 111.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.