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MMsINC code: MMs01674378

Type: Ionized
Formula: C₁₆H₂₈N₄O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)CNCC[NH+](C(C)C)C(C)C)cc1

InChI:

InChI=1/C16H28N4O3S/c1-12(2)20(13(3)4)10-9-18-11-16(21)19-14-5-7-15(8-6-14)24(17,22)23/h5-8,12-13,18H,9-11H2,1-4H3,(H3,17,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3546 kcal/mol

Physical Properties
Molecular Weight: 356.491 g/mol	logS: -2.78725	SlogP: -0.112	Reactive groups: 0

Topological Properties
Globularity: 0.0424945	Sterimol/B1: 3.27499	Sterimol/B2: 3.63158	Sterimol/B3: 4.02129
Sterimol/B4: 5.73072	Sterimol/L: 19.8776

Surface and Volume Properties
Accessible surface: 652.846	Positive charged surface: 394.587	Negative charged surface: 258.259	Volume: 350
Hydrophobic surface: 411.316	Hydrophilic surface: 241.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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

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Parent related molecule:

MMs01674376
ENAMINE-ZINC06560503