MMsINC Database Search


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

MMsINC code: MMs02411738

Type: Ionized
Formula: C₁₀H₈Br₂N₇O₃S-

SMILES:

Brc1cc(S(=O)([O-])=[NH])cc(Br)c1N=NC=1C(=O)NC(=NC=1N)N

InChI:

InChI=1/C10H9Br2N7O3S/c11-4-1-3(23(15,21)22)2-5(12)6(4)18-19-7-8(13)16-10(14)17-9(7)20/h1-2H,(H7,13,14,15,16,17,18,20,21,22)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.02896 kcal/mol

Physical Properties
Molecular Weight: 466.094 g/mol	logS: -5.02054	SlogP: 0.8392	Reactive groups: 0

Topological Properties
Globularity: 0.0258844	Sterimol/B1: 3.37376	Sterimol/B2: 3.89738	Sterimol/B3: 3.97194
Sterimol/B4: 5.83338	Sterimol/L: 16.2833

Surface and Volume Properties
Accessible surface: 546.575	Positive charged surface: 209.737	Negative charged surface: 336.838	Volume: 297.375
Hydrophobic surface: 236.743	Hydrophilic surface: 309.832

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 3	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: 0

search links for this molecule:

Parent related molecule:

MMs02411737
NCID-ZINC04878885