MMsINC Database Search


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

MMsINC code: MMs00801720

Type: Ionized
Formula: C₁₆H₁₂BrN₂O₄S-

SMILES:

Brc1ccc(OCC(=O)NC(=S)Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H13BrN2O4S/c17-11-3-7-13(8-4-11)23-9-14(20)19-16(24)18-12-5-1-10(2-6-12)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7368 kcal/mol

Physical Properties
Molecular Weight: 408.252 g/mol	logS: -6.21542	SlogP: 1.7046	Reactive groups: 0

Topological Properties
Globularity: 0.0564452	Sterimol/B1: 3.69336	Sterimol/B2: 3.90301	Sterimol/B3: 4.58386
Sterimol/B4: 6.63957	Sterimol/L: 16.8017

Surface and Volume Properties
Accessible surface: 603.769	Positive charged surface: 237.501	Negative charged surface: 366.267	Volume: 321
Hydrophobic surface: 398.425	Hydrophilic surface: 205.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00801719
CHEMBRIDGE-ZINC04845344