MMsINC Database Search


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MMsINC code: MMs01358537

Type: Neutral
Formula: C₁₉H₁₃N₃OS₂

SMILES:

S1C=2N(c3c1cccc3)C(=O)C=C(CSc1ccccc1N)C=2C#N

InChI:

InChI=1/C19H13N3OS2/c20-10-13-12(11-24-16-7-3-1-5-14(16)21)9-18(23)22-15-6-2-4-8-17(15)25-19(13)22/h1-9H,11,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.371 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -6.27067	SlogP: 4.17498	Reactive groups: 0

Topological Properties
Globularity: 0.0530714	Sterimol/B1: 3.60319	Sterimol/B2: 3.83347	Sterimol/B3: 4.12011
Sterimol/B4: 4.66348	Sterimol/L: 18.6469

Surface and Volume Properties
Accessible surface: 584.601	Positive charged surface: 290.744	Negative charged surface: 293.857	Volume: 323.75
Hydrophobic surface: 368.857	Hydrophilic surface: 215.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.