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MMsINC code: MMs01697216

Type: Neutral
Formula: C₁₂H₁₃BrNS+

SMILES:

Brc1cc(sc1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C12H12BrNS/c13-11-6-12(15-9-11)8-14-7-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1929 kcal/mol

Physical Properties
Molecular Weight: 283.213 g/mol	logS: -3.76595	SlogP: 3.307	Reactive groups: 0

Topological Properties
Globularity: 0.119218	Sterimol/B1: 3.09811	Sterimol/B2: 3.56297	Sterimol/B3: 4.0122
Sterimol/B4: 4.7624	Sterimol/L: 14.9548

Surface and Volume Properties
Accessible surface: 487.82	Positive charged surface: 227.276	Negative charged surface: 260.544	Volume: 238.875
Hydrophobic surface: 458.196	Hydrophilic surface: 29.624

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01697217
ENAMINE-ZINC06787325