MMsINC Database Search


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MMsINC code: MMs00727231

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₂S

SMILES:

Brc1ccc(nc1)NC(=S)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H14BrN3O2S/c1-2-21-14(20)10-3-6-12(7-4-10)18-15(22)19-13-8-5-11(16)9-17-13/h3-9H,2H2,1H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.5 kcal/mol

Physical Properties
Molecular Weight: 380.266 g/mol	logS: -5.32114	SlogP: 3.8297	Reactive groups: 0

Topological Properties
Globularity: 0.0228341	Sterimol/B1: 2.52291	Sterimol/B2: 3.84797	Sterimol/B3: 4.0083
Sterimol/B4: 4.68803	Sterimol/L: 20.149

Surface and Volume Properties
Accessible surface: 590.602	Positive charged surface: 318.738	Negative charged surface: 271.864	Volume: 306.875
Hydrophobic surface: 435.273	Hydrophilic surface: 155.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.