MMsINC Database Search


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MMsINC code: MMs00256536

Type: Neutral
Formula: C₁₃H₁₄BrN₃O₂S

SMILES:

Brc1cc2c(ncnc2NC(CCSC)C(O)=O)cc1

InChI:

InChI=1/C13H14BrN3O2S/c1-20-5-4-11(13(18)19)17-12-9-6-8(14)2-3-10(9)15-7-16-12/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)(H,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3279 kcal/mol

Physical Properties
Molecular Weight: 356.244 g/mol	logS: -4.52202	SlogP: 3.0105	Reactive groups: 0

Topological Properties
Globularity: 0.152676	Sterimol/B1: 2.60714	Sterimol/B2: 3.36953	Sterimol/B3: 5.50714
Sterimol/B4: 8.57721	Sterimol/L: 13.5966

Surface and Volume Properties
Accessible surface: 552.244	Positive charged surface: 280.613	Negative charged surface: 266.451	Volume: 283.75
Hydrophobic surface: 360.996	Hydrophilic surface: 191.248

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00256537
ASINEX-ZINC01766184