MMsINC Database Search


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MMsINC code: MMs02944305

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₂S

SMILES:

Brc1cc(C(=O)NC(=S)Nc2nccc(c2)C)c(OC)c(c1)C

InChI:

InChI=1/C16H16BrN3O2S/c1-9-4-5-18-13(6-9)19-16(23)20-15(21)12-8-11(17)7-10(2)14(12)22-3/h4-8H,1-3H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.087 kcal/mol

Physical Properties
Molecular Weight: 394.293 g/mol	logS: -5.64664	SlogP: 3.59634	Reactive groups: 0

Topological Properties
Globularity: 0.0111251	Sterimol/B1: 2.78447	Sterimol/B2: 3.03338	Sterimol/B3: 5.56893
Sterimol/B4: 5.91335	Sterimol/L: 17.9277

Surface and Volume Properties
Accessible surface: 593.766	Positive charged surface: 332.299	Negative charged surface: 261.467	Volume: 321.375
Hydrophobic surface: 479.093	Hydrophilic surface: 114.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.