MMsINC Database Search


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MMsINC code: MMs02031277

Type: Neutral
Formula: C₁₈H₁₄N₆OS₂

SMILES:

s1ccnc1NC(=O)CSc1nnc(cc1)-c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C18H14N6OS2/c25-16(21-18-20-8-10-26-18)11-27-17-6-5-15(22-23-17)13-1-3-14(4-2-13)24-9-7-19-12-24/h1-10,12H,11H2,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8806 kcal/mol

Physical Properties
Molecular Weight: 394.483 g/mol	logS: -5.63729	SlogP: 3.5166	Reactive groups: 0

Topological Properties
Globularity: 0.00106594	Sterimol/B1: 2.37423	Sterimol/B2: 2.37587	Sterimol/B3: 3.43437
Sterimol/B4: 5.94891	Sterimol/L: 23.7438

Surface and Volume Properties
Accessible surface: 642.317	Positive charged surface: 350.091	Negative charged surface: 286.69	Volume: 348.25
Hydrophobic surface: 458.489	Hydrophilic surface: 183.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.