MMsINC Database Search


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MMsINC code: MMs02657215

Type: Neutral
Formula: C₉H₆BrNS

SMILES:

Brc1sc(cc1)-c1cccnc1

InChI:

InChI=1/C9H6BrNS/c10-9-4-3-8(12-9)7-2-1-5-11-6-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4396 kcal/mol

Physical Properties
Molecular Weight: 240.124 g/mol	logS: -3.57732	SlogP: 3.5726	Reactive groups: 0

Topological Properties
Globularity: 6.11108e-07	Sterimol/B1: 2.17833	Sterimol/B2: 2.19167	Sterimol/B3: 2.8934
Sterimol/B4: 4.58415	Sterimol/L: 13.0152

Surface and Volume Properties
Accessible surface: 381.641	Positive charged surface: 158.374	Negative charged surface: 223.268	Volume: 183
Hydrophobic surface: 365.816	Hydrophilic surface: 15.825

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

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Ions/Tautomers related molecules: no related molecules available.