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MMsINC code: MMs01059358

Type: Neutral
Formula: C₁₆H₂₁BrN₄O₂S

SMILES:

Brc1ccc(nc1)NC(=O)C1N(C(=O)C)C2(SC1)CCN(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)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=251.502 kcal/mol

Physical Properties
Molecular Weight: 413.34 g/mol	logS: -3.45137	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.101478	Sterimol/B1: 3.01881	Sterimol/B2: 3.26152	Sterimol/B3: 4.26822
Sterimol/B4: 6.50352	Sterimol/L: 16.4489

Surface and Volume Properties
Accessible surface: 580.096	Positive charged surface: 371.752	Negative charged surface: 208.344	Volume: 332.125
Hydrophobic surface: 499.51	Hydrophilic surface: 80.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs01059359
CHEMDIV-ZINC06901550