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MMsINC code: MMs01253682

Type: Neutral
Formula: C₁₂H₁₆BrN₃O₂S

SMILES:

Brc1cc(NC(=O)C(NC(=O)N)CCSC)ccc1

InChI:

InChI=1/C12H16BrN3O2S/c1-19-6-5-10(16-12(14)18)11(17)15-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,15,17)(H3,14,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1349 kcal/mol

Physical Properties
Molecular Weight: 346.249 g/mol	logS: -3.99079	SlogP: 2.1776	Reactive groups: 0

Topological Properties
Globularity: 0.0423768	Sterimol/B1: 2.44889	Sterimol/B2: 2.95817	Sterimol/B3: 3.41832
Sterimol/B4: 7.34582	Sterimol/L: 15.8546

Surface and Volume Properties
Accessible surface: 555.182	Positive charged surface: 292.954	Negative charged surface: 262.228	Volume: 277.625
Hydrophobic surface: 374.24	Hydrophilic surface: 180.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.