MMsINC Database Search


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MMsINC code: MMs01885990

Type: Neutral
Formula: C₁₃H₂₁BrN₃S+

SMILES:

BrC(C[N+](Cc1ccccc1)(C)C)CSC(N)=N

InChI:

InChI=1/C13H21BrN3S/c1-17(2,8-11-6-4-3-5-7-11)9-12(14)10-18-13(15)16/h3-7,12H,8-10H2,1-2H3,(H3,15,16)/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4834 kcal/mol

Physical Properties
Molecular Weight: 331.302 g/mol	logS: -3.74664	SlogP: 3.33947	Reactive groups: 0

Topological Properties
Globularity: 0.06264	Sterimol/B1: 2.72505	Sterimol/B2: 2.92272	Sterimol/B3: 3.97536
Sterimol/B4: 5.17034	Sterimol/L: 17.2143

Surface and Volume Properties
Accessible surface: 518.877	Positive charged surface: 329.616	Negative charged surface: 189.261	Volume: 284
Hydrophobic surface: 279.961	Hydrophilic surface: 238.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.