MMsINC Database Search


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MMsINC code: MMs02093069

Type: Neutral
Formula: C₈H₆BrN₃S

SMILES:

Brc1ccsc1-c1nc(ncc1)N

InChI:

InChI=1/C8H6BrN3S/c9-5-2-4-13-7(5)6-1-3-11-8(10)12-6/h1-4H,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.765583 kcal/mol

Physical Properties
Molecular Weight: 256.127 g/mol	logS: -3.71848	SlogP: 2.5498	Reactive groups: 0

Topological Properties
Globularity: 3.94269e-07	Sterimol/B1: 2.17757	Sterimol/B2: 2.19243	Sterimol/B3: 2.56338
Sterimol/B4: 6.45937	Sterimol/L: 11.7019

Surface and Volume Properties
Accessible surface: 374.915	Positive charged surface: 176.421	Negative charged surface: 198.494	Volume: 187.375
Hydrophobic surface: 280.03	Hydrophilic surface: 94.885

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

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Ions/Tautomers related molecules: no related molecules available.