MMsINC Database Search


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MMsINC code: MMs00222442

Type: Neutral
Formula: C₁₅H₁₂N₆OS₂

SMILES:

s1c(cnc1NC(=O)CSc1nc2[nH]c3c(c2nn1)cccc3)C

InChI:

InChI=1/C15H12N6OS2/c1-8-6-16-14(24-8)18-11(22)7-23-15-19-13-12(20-21-15)9-4-2-3-5-10(9)17-13/h2-6H,7H2,1H3,(H,16,18,22)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6292 kcal/mol

Physical Properties
Molecular Weight: 356.434 g/mol	logS: -6.55477	SlogP: 3.00182	Reactive groups: 0

Topological Properties
Globularity: 0.00257892	Sterimol/B1: 2.37527	Sterimol/B2: 2.51201	Sterimol/B3: 3.64864
Sterimol/B4: 4.46061	Sterimol/L: 21.4537

Surface and Volume Properties
Accessible surface: 592.914	Positive charged surface: 327.863	Negative charged surface: 259.756	Volume: 302.25
Hydrophobic surface: 399.965	Hydrophilic surface: 192.949

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.