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MMsINC code: MMs00915059

Type: Ionized
Formula: C₁₆H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(NCC(NC(=O)C[NH+]1CCCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H25N3O3S/c1-13-5-7-15(8-6-13)23(21,22)17-11-14(2)18-16(20)12-19-9-3-4-10-19/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,18,20)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5002 kcal/mol

Physical Properties
Molecular Weight: 340.468 g/mol	logS: -2.62244	SlogP: -0.54328	Reactive groups: 0

Topological Properties
Globularity: 0.0995759	Sterimol/B1: 3.10122	Sterimol/B2: 3.38776	Sterimol/B3: 4.633
Sterimol/B4: 7.37953	Sterimol/L: 16.5147

Surface and Volume Properties
Accessible surface: 596.384	Positive charged surface: 417.339	Negative charged surface: 179.045	Volume: 330.25
Hydrophobic surface: 465.556	Hydrophilic surface: 130.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00915058
CHEMDIV-ZINC03655993