MMsINC Database Search


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

MMsINC code: MMs02963337

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₃S

SMILES:

Brc1cc(ccc1)\C=C\1/C(NN(C/1=O)c1ccc(S(=O)(=O)N)cc1)=C

InChI:

InChI=1/C17H14BrN3O3S/c1-11-16(10-12-3-2-4-13(18)9-12)17(22)21(20-11)14-5-7-15(8-6-14)25(19,23)24/h2-10,20H,1H2,(H2,19,23,24)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9239 kcal/mol

Physical Properties
Molecular Weight: 420.287 g/mol	logS: -5.4892	SlogP: 2.545	Reactive groups: 1

Topological Properties
Globularity: 0.0413659	Sterimol/B1: 2.39634	Sterimol/B2: 3.38857	Sterimol/B3: 4.18806
Sterimol/B4: 9.76144	Sterimol/L: 15.96

Surface and Volume Properties
Accessible surface: 600.068	Positive charged surface: 260.434	Negative charged surface: 339.634	Volume: 330.25
Hydrophobic surface: 400.57	Hydrophilic surface: 199.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02963338
PUBCHEM-ZINC02939844