MMsINC Database Search


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

MMsINC code: MMs01288771

Type: Neutral
Formula: C₁₃H₁₅BrN₂OS

SMILES:

Brc1cc2c(NC(=S)N(CCCCC)C2=O)cc1

InChI:

InChI=1/C13H15BrN2OS/c1-2-3-4-7-16-12(17)10-8-9(14)5-6-11(10)15-13(16)18/h5-6,8H,2-4,7H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0381 kcal/mol

Physical Properties
Molecular Weight: 327.246 g/mol	logS: -5.71668	SlogP: 3.7919	Reactive groups: 0

Topological Properties
Globularity: 0.0481231	Sterimol/B1: 2.63356	Sterimol/B2: 3.75519	Sterimol/B3: 4.58828
Sterimol/B4: 5.80345	Sterimol/L: 15.8852

Surface and Volume Properties
Accessible surface: 512.362	Positive charged surface: 259.257	Negative charged surface: 253.104	Volume: 266.875
Hydrophobic surface: 378.717	Hydrophilic surface: 133.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.