MMsINC Database Search


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

MMsINC code: MMs00566128

Type: Neutral
Formula: C₁₄H₁₀BrN₃O₂S

SMILES:

Brc1cc2OCOc2cc1CSc1[nH]c2cccnc2n1

InChI:

InChI=1/C14H10BrN3O2S/c15-9-5-12-11(19-7-20-12)4-8(9)6-21-14-17-10-2-1-3-16-13(10)18-14/h1-5H,6-7H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3398 kcal/mol

Physical Properties
Molecular Weight: 364.223 g/mol	logS: -6.22003	SlogP: 4.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0481113	Sterimol/B1: 3.23446	Sterimol/B2: 3.60893	Sterimol/B3: 3.89131
Sterimol/B4: 5.52618	Sterimol/L: 17.5968

Surface and Volume Properties
Accessible surface: 536.736	Positive charged surface: 292.278	Negative charged surface: 244.459	Volume: 277.5
Hydrophobic surface: 373.303	Hydrophilic surface: 163.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.