MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03898303

Type: Ionized
Formula: C₁₉H₂₉N₄O₃S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2nc(n(c2cc1)CC)C[NH+]1CCOCC1

InChI:

InChI=1/C19H28N4O3S/c1-2-23-18-7-6-16(27(24,25)22-8-4-3-5-9-22)14-17(18)20-19(23)15-21-10-12-26-13-11-21/h6-7,14H,2-5,8-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.797 kcal/mol

Physical Properties
Molecular Weight: 393.532 g/mol	logS: -2.66387	SlogP: 1.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0723261	Sterimol/B1: 2.47142	Sterimol/B2: 4.06182	Sterimol/B3: 4.62669
Sterimol/B4: 8.14836	Sterimol/L: 18.0124

Surface and Volume Properties
Accessible surface: 649.244	Positive charged surface: 487.44	Negative charged surface: 161.805	Volume: 376.25
Hydrophobic surface: 513.721	Hydrophilic surface: 135.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs03898302
PUBCHEM-ZINC06908106