MMsINC Database Search


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MMsINC code: MMs00797741

Type: Ionized
Formula: C₁₇H₂₇N₂O₂S+

SMILES:

S(Cc1ccc(cc1)C)CC(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H26N2O2S/c1-15-3-5-16(6-4-15)13-22-14-17(20)18-7-2-8-19-9-11-21-12-10-19/h3-6H,2,7-14H2,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9168 kcal/mol

Physical Properties
Molecular Weight: 323.481 g/mol	logS: -3.36356	SlogP: 0.91602	Reactive groups: 0

Topological Properties
Globularity: 0.065041	Sterimol/B1: 2.37982	Sterimol/B2: 3.13598	Sterimol/B3: 4.65819
Sterimol/B4: 7.96207	Sterimol/L: 18.4543

Surface and Volume Properties
Accessible surface: 636.179	Positive charged surface: 479.724	Negative charged surface: 156.455	Volume: 332.5
Hydrophobic surface: 520.821	Hydrophilic surface: 115.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00797740
CHEMBRIDGE-ZINC04840349