MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03797664

Type: Ionized
Formula: C₁₃H₁₄BrN₂O₃S-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=S)NC(=O)CC(C)C)cc1

InChI:

InChI=1/C13H15BrN2O3S/c1-7(2)5-11(17)16-13(20)15-10-4-3-8(14)6-9(10)12(18)19/h3-4,6-7H,5H2,1-2H3,(H,18,19)(H2,15,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.703 kcal/mol

Physical Properties
Molecular Weight: 358.236 g/mol	logS: -5.61027	SlogP: 1.6717	Reactive groups: 0

Topological Properties
Globularity: 0.0274584	Sterimol/B1: 2.49719	Sterimol/B2: 3.92604	Sterimol/B3: 4.17191
Sterimol/B4: 6.16292	Sterimol/L: 17.7634

Surface and Volume Properties
Accessible surface: 550.792	Positive charged surface: 241.354	Negative charged surface: 309.438	Volume: 286.625
Hydrophobic surface: 336.035	Hydrophilic surface: 214.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs03797663
PUBCHEM-ZINC06563630