MMsINC Database Search


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MMsINC code: MMs02072530

Type: Ionized
Formula: C₁₉H₂₃N₄O₂S+

SMILES:

S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C19H22N4O2S/c24-18(20-6-7-22-8-10-25-11-9-22)12-16-14-26-19-21-17(13-23(16)19)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3073 kcal/mol

Physical Properties
Molecular Weight: 371.485 g/mol	logS: -4.01215	SlogP: 0.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0632463	Sterimol/B1: 2.41037	Sterimol/B2: 3.27563	Sterimol/B3: 4.1209
Sterimol/B4: 9.60957	Sterimol/L: 17.4541

Surface and Volume Properties
Accessible surface: 655.714	Positive charged surface: 439.465	Negative charged surface: 216.249	Volume: 357.5
Hydrophobic surface: 545.855	Hydrophilic surface: 109.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02072529
IFLAB-ZINC05146593