MMsINC Database Search


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MMsINC code: MMs02681814

Type: Ionized
Formula: C₁₂H₁₀BrN₂O₃S-

SMILES:

Brc1cc2c(NC(=S)N(CCCC(=O)[O-])C2=O)cc1

InChI:

InChI=1/C12H11BrN2O3S/c13-7-3-4-9-8(6-7)11(18)15(12(19)14-9)5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,14,19)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.437 kcal/mol

Physical Properties
Molecular Weight: 342.193 g/mol	logS: -4.49724	SlogP: 1.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0612936	Sterimol/B1: 3.57765	Sterimol/B2: 3.6511	Sterimol/B3: 4.90171
Sterimol/B4: 5.5318	Sterimol/L: 15.4858

Surface and Volume Properties
Accessible surface: 500.481	Positive charged surface: 199.911	Negative charged surface: 300.571	Volume: 258.875
Hydrophobic surface: 284.348	Hydrophilic surface: 216.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02681813
PUBCHEM-ZINC00425056