MMsINC Database Search


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MMsINC code: MMs01819846

Type: Neutral
Formula: C₁₅H₁₉Cl₂N₅OS

SMILES:

Clc1cc(Cl)ccc1OCCSc1nc(nc(n1)NCC)NCC

InChI:

InChI=1/C15H19Cl2N5OS/c1-3-18-13-20-14(19-4-2)22-15(21-13)24-8-7-23-12-6-5-10(16)9-11(12)17/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.2165 kcal/mol

Physical Properties
Molecular Weight: 388.323 g/mol	logS: -6.83746	SlogP: 4.2131	Reactive groups: 0

Topological Properties
Globularity: 0.010406	Sterimol/B1: 1.969	Sterimol/B2: 2.37491	Sterimol/B3: 2.37724
Sterimol/B4: 10.3781	Sterimol/L: 19.8616

Surface and Volume Properties
Accessible surface: 677.003	Positive charged surface: 391.228	Negative charged surface: 285.776	Volume: 342
Hydrophobic surface: 486.112	Hydrophilic surface: 190.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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.