MMsINC Database Search


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

MMsINC code: MMs02431358

Type: Neutral
Formula: C₁₇H₁₄BrS₂+

SMILES:

BrC=1SC(=C[S+](C)C=1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14BrS2/c1-20-12-15(13-8-4-2-5-9-13)19-17(18)16(20)14-10-6-3-7-11-14/h2-12H,1H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6415 kcal/mol

Physical Properties
Molecular Weight: 362.335 g/mol	logS: -6.65738	SlogP: 5.81	Reactive groups: 0

Topological Properties
Globularity: 0.0715708	Sterimol/B1: 2.20505	Sterimol/B2: 3.23683	Sterimol/B3: 4.89764
Sterimol/B4: 7.02978	Sterimol/L: 16.4631

Surface and Volume Properties
Accessible surface: 535.034	Positive charged surface: 260.042	Negative charged surface: 274.991	Volume: 302.75
Hydrophobic surface: 463.242	Hydrophilic surface: 71.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.