MMsINC Database Search


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MMsINC code: MMs00909525

Type: Neutral
Formula: C₁₄H₁₄BrN₃OS

SMILES:

Brc1ccc(nc1)NC(=O)CSCCc1ncccc1

InChI:

InChI=1/C14H14BrN3OS/c15-11-4-5-13(17-9-11)18-14(19)10-20-8-6-12-3-1-2-7-16-12/h1-5,7,9H,6,8,10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7625 kcal/mol

Physical Properties
Molecular Weight: 352.256 g/mol	logS: -3.44651	SlogP: 3.15347	Reactive groups: 0

Topological Properties
Globularity: 0.0176309	Sterimol/B1: 2.13067	Sterimol/B2: 3.5284	Sterimol/B3: 3.66089
Sterimol/B4: 4.12046	Sterimol/L: 20.3014

Surface and Volume Properties
Accessible surface: 577.177	Positive charged surface: 328.294	Negative charged surface: 248.883	Volume: 287
Hydrophobic surface: 479.605	Hydrophilic surface: 97.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.