MMsINC Database Search


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MMsINC code: MMs02631367

Type: Neutral
Formula: C₁₂H₉BrN₂S

SMILES:

Brc1sc(cc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C12H9BrN2S/c1-8-4-5-15-7-9(14-12(15)6-8)10-2-3-11(13)16-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8694 kcal/mol

Physical Properties
Molecular Weight: 293.188 g/mol	logS: -4.3655	SlogP: 4.2617	Reactive groups: 0

Topological Properties
Globularity: 0.00489891	Sterimol/B1: 2.37452	Sterimol/B2: 2.37559	Sterimol/B3: 2.65252
Sterimol/B4: 5.22775	Sterimol/L: 16.0577

Surface and Volume Properties
Accessible surface: 465.406	Positive charged surface: 189.299	Negative charged surface: 276.108	Volume: 237.25
Hydrophobic surface: 427.881	Hydrophilic surface: 37.525

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.