MMsINC Database Search


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MMsINC code: MMs00652163

Type: Neutral
Formula: C₁₄H₁₀BrN₃OS₂

SMILES:

Brc1cc2sc(nc2cc1)NC(=O)CSc1ncccc1

InChI:

InChI=1/C14H10BrN3OS2/c15-9-4-5-10-11(7-9)21-14(17-10)18-12(19)8-20-13-3-1-2-6-16-13/h1-7H,8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5984 kcal/mol

Physical Properties
Molecular Weight: 380.29 g/mol	logS: -5.83307	SlogP: 4.1846	Reactive groups: 0

Topological Properties
Globularity: 0.00199703	Sterimol/B1: 2.37464	Sterimol/B2: 2.37547	Sterimol/B3: 3.12405
Sterimol/B4: 4.77943	Sterimol/L: 19.8326

Surface and Volume Properties
Accessible surface: 571.561	Positive charged surface: 272.383	Negative charged surface: 299.178	Volume: 297.25
Hydrophobic surface: 443.438	Hydrophilic surface: 128.123

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.