MMsINC Database Search


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MMsINC code: MMs01756819

Type: Neutral
Formula: C₁₇H₁₈BrN₃O₂S

SMILES:

Brc1ccc(nc1)NC(=S)NC(=O)c1cc(OCC(C)C)ccc1

InChI:

InChI=1/C17H18BrN3O2S/c1-11(2)10-23-14-5-3-4-12(8-14)16(22)21-17(24)20-15-7-6-13(18)9-19-15/h3-9,11H,10H2,1-2H3,(H2,19,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.306 kcal/mol

Physical Properties
Molecular Weight: 408.32 g/mol	logS: -5.743	SlogP: 4.0057	Reactive groups: 0

Topological Properties
Globularity: 0.00961565	Sterimol/B1: 2.35867	Sterimol/B2: 3.71592	Sterimol/B3: 4.3152
Sterimol/B4: 5.017	Sterimol/L: 21.8438

Surface and Volume Properties
Accessible surface: 639.266	Positive charged surface: 345.757	Negative charged surface: 293.509	Volume: 339.75
Hydrophobic surface: 472.734	Hydrophilic surface: 166.532

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.