MMsINC Database Search


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MMsINC code: MMs00679793

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₂S

SMILES:

Brc1cc(ccc1OCC)C(=O)NC(=S)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.869 kcal/mol

Physical Properties
Molecular Weight: 380.266 g/mol	logS: -5.33946	SlogP: 3.3696	Reactive groups: 0

Topological Properties
Globularity: 0.00367819	Sterimol/B1: 2.37568	Sterimol/B2: 2.52185	Sterimol/B3: 4.54227
Sterimol/B4: 5.02722	Sterimol/L: 19.6755

Surface and Volume Properties
Accessible surface: 583.179	Positive charged surface: 312.577	Negative charged surface: 270.602	Volume: 303.75
Hydrophobic surface: 438.591	Hydrophilic surface: 144.588

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.