MMsINC Database Search


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

MMsINC code: MMs00265225

Type: Ionized
Formula: C₁₉H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+](C)C)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C19H26N2O4S/c1-15-9-11-17(12-10-15)26(23,24)21(14-16(22)13-20(2)3)18-7-5-6-8-19(18)25-4/h5-12,16,22H,13-14H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8684 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -3.31756	SlogP: 0.70432	Reactive groups: 0

Topological Properties
Globularity: 0.148343	Sterimol/B1: 2.5841	Sterimol/B2: 4.41115	Sterimol/B3: 5.26599
Sterimol/B4: 9.09774	Sterimol/L: 15.9973

Surface and Volume Properties
Accessible surface: 621.655	Positive charged surface: 447.234	Negative charged surface: 174.421	Volume: 371.375
Hydrophobic surface: 499.112	Hydrophilic surface: 122.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00265224
ASINEX-ZINC02205512