MMsINC Database Search


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MMsINC code: MMs00254848

Type: Neutral
Formula: C₁₉H₁₃N₃OS₂

SMILES:

S1\C(=C/c2cn(nc2-c2ccccc2)-c2ccccc2)\C(=O)NC1=S

InChI:

InChI=1/C19H13N3OS2/c23-18-16(25-19(24)20-18)11-14-12-22(15-9-5-2-6-10-15)21-17(14)13-7-3-1-4-8-13/h1-12H,(H,20,23,24)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5277 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -6.89303	SlogP: 4.0281	Reactive groups: 0

Topological Properties
Globularity: 0.016423	Sterimol/B1: 2.62598	Sterimol/B2: 2.74067	Sterimol/B3: 3.10063
Sterimol/B4: 11.9125	Sterimol/L: 15.0109

Surface and Volume Properties
Accessible surface: 602.962	Positive charged surface: 254.363	Negative charged surface: 348.599	Volume: 328.375
Hydrophobic surface: 392.397	Hydrophilic surface: 210.565

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.