MMsINC Database Search


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

MMsINC code: MMs02591650

Type: Tautomer
Formula: C₁₅H₁₃BrN₂S

SMILES:

Brc1ccc(cc1)Cn1c2c(nc1SC)cccc2

InChI:

InChI=1/C15H13BrN2S/c1-19-15-17-13-4-2-3-5-14(13)18(15)10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.344 kcal/mol

Physical Properties
Molecular Weight: 333.253 g/mol	logS: -6.18002	SlogP: 4.8354	Reactive groups: 0

Topological Properties
Globularity: 0.139376	Sterimol/B1: 2.51049	Sterimol/B2: 4.00526	Sterimol/B3: 4.03509
Sterimol/B4: 9.42962	Sterimol/L: 13.4801

Surface and Volume Properties
Accessible surface: 516.814	Positive charged surface: 236.378	Negative charged surface: 280.435	Volume: 280
Hydrophobic surface: 458.516	Hydrophilic surface: 58.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02591649
OTAVA-ZINC05238599