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MMsINC code: MMs01353958

Type: Neutral
Formula: C₂₀H₂₇N₂O₃S+

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)C([NH2+]CC(C)C)C)-c1ccccc1

InChI:

InChI=1/C20H26N2O3S/c1-5-25-20(24)16-11-17(15-9-7-6-8-10-15)26-19(16)22-18(23)14(4)21-12-13(2)3/h6-11,13-14,21H,5,12H2,1-4H3,(H,22,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9793 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -5.45661	SlogP: 3.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0458599	Sterimol/B1: 2.57841	Sterimol/B2: 3.82088	Sterimol/B3: 3.96972
Sterimol/B4: 11.6595	Sterimol/L: 17.8603

Surface and Volume Properties
Accessible surface: 697.84	Positive charged surface: 456.452	Negative charged surface: 241.388	Volume: 378.625
Hydrophobic surface: 548.591	Hydrophilic surface: 149.249

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

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Ions/Tautomers related molecules

MMs01353959
ENAMINE-ZINC03292404