MMsINC Database Search


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MMsINC code: MMs03314905

Type: Neutral
Formula: C₁₄H₁₂BrN₃S₂

SMILES:

Brc1ccc(Nc2sc(cn2)-c2sc(nc2C)C)cc1

InChI:

InChI=1/C14H12BrN3S2/c1-8-13(19-9(2)17-8)12-7-16-14(20-12)18-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.769 kcal/mol

Physical Properties
Molecular Weight: 366.307 g/mol	logS: -5.10625	SlogP: 5.38954	Reactive groups: 0

Topological Properties
Globularity: 0.0146967	Sterimol/B1: 1.99798	Sterimol/B2: 2.33729	Sterimol/B3: 2.92415
Sterimol/B4: 6.58422	Sterimol/L: 18.1801

Surface and Volume Properties
Accessible surface: 545.649	Positive charged surface: 266.17	Negative charged surface: 279.478	Volume: 291.25
Hydrophobic surface: 501.074	Hydrophilic surface: 44.575

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.