MMsINC Database Search


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MMsINC code: MMs02092879

Type: Neutral
Formula: C₈H₆BrN₃S

SMILES:

Brc1sc(cc1)-c1nc(ncc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.67373 kcal/mol

Physical Properties
Molecular Weight: 256.127 g/mol	logS: -4.02974	SlogP: 2.5498	Reactive groups: 0

Topological Properties
Globularity: 3.28019e-07	Sterimol/B1: 2.18266	Sterimol/B2: 2.18734	Sterimol/B3: 2.804
Sterimol/B4: 5.26626	Sterimol/L: 13.2044

Surface and Volume Properties
Accessible surface: 401.552	Positive charged surface: 182.312	Negative charged surface: 219.24	Volume: 190
Hydrophobic surface: 288.051	Hydrophilic surface: 113.501

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.