MMsINC Database Search


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MMsINC code: MMs01505753

Type: Neutral
Formula: C₁₉H₁₄N₄OS₂

SMILES:

S1\C(=C\c2nn(cc2-c2cccnc2)Cc2ccccc2)\C(=O)NC1=S

InChI:

InChI=1/C19H14N4OS2/c24-18-17(26-19(25)21-18)9-16-15(14-7-4-8-20-10-14)12-23(22-16)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,21,24,25)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8626 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -5.76305	SlogP: 3.7486	Reactive groups: 0

Topological Properties
Globularity: 0.0956539	Sterimol/B1: 2.30253	Sterimol/B2: 3.29589	Sterimol/B3: 5.27017
Sterimol/B4: 10.732	Sterimol/L: 15.3033

Surface and Volume Properties
Accessible surface: 616.417	Positive charged surface: 328.346	Negative charged surface: 288.071	Volume: 343.25
Hydrophobic surface: 395.811	Hydrophilic surface: 220.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.