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MMsINC code: MMs01059359

Type: Ionized
Formula: C₁₆H₂₂BrN₄O₂S+

SMILES:

Brc1ccc(nc1)NC(=O)C1N(C(=O)C)C2(SC1)CC[NH+](CC2)C

InChI:

InChI=1/C16H21BrN4O2S/c1-11(22)21-13(10-24-16(21)5-7-20(2)8-6-16)15(23)19-14-4-3-12(17)9-18-14/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,19,23)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.683 kcal/mol

Physical Properties
Molecular Weight: 414.348 g/mol	logS: -3.42698	SlogP: 0.7513	Reactive groups: 0

Topological Properties
Globularity: 0.12013	Sterimol/B1: 2.50176	Sterimol/B2: 2.51174	Sterimol/B3: 6.59938
Sterimol/B4: 6.9466	Sterimol/L: 17.2973

Surface and Volume Properties
Accessible surface: 605.498	Positive charged surface: 380.824	Negative charged surface: 224.673	Volume: 345.875
Hydrophobic surface: 470.374	Hydrophilic surface: 135.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01059358
CHEMDIV-ZINC06901550