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MMsINC code: MMs01706122

Type: Ionized
Formula: C₂₀H₂₇N₂O₂S+

SMILES:

s1c(C)c(cc1C)C(=O)CCC(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C20H26N2O2S/c1-14-12-17(15(2)25-14)19(23)10-11-20(24)21-13-18(22(3)4)16-8-6-5-7-9-16/h5-9,12,18H,10-11,13H2,1-4H3,(H,21,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5194 kcal/mol

Physical Properties
Molecular Weight: 359.514 g/mol	logS: -3.54813	SlogP: 2.42534	Reactive groups: 0

Topological Properties
Globularity: 0.0920846	Sterimol/B1: 2.40403	Sterimol/B2: 3.08967	Sterimol/B3: 5.36788
Sterimol/B4: 8.12546	Sterimol/L: 17.2115

Surface and Volume Properties
Accessible surface: 661.08	Positive charged surface: 450.782	Negative charged surface: 210.298	Volume: 370.5
Hydrophobic surface: 550.526	Hydrophilic surface: 110.554

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

search links for this molecule:

Parent related molecule:

MMs01706121
ENAMINE-ZINC06851037