MMsINC Database Search


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MMsINC code: MMs00150780

Type: Neutral
Formula: C₁₅H₁₂N₆OS₂

SMILES:

s1ccnc1NC(=O)CSc1nc2n(c3c(c2nn1)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7345 kcal/mol

Physical Properties
Molecular Weight: 356.434 g/mol	logS: -6.13539	SlogP: 3.063	Reactive groups: 0

Topological Properties
Globularity: 0.00319465	Sterimol/B1: 2.03742	Sterimol/B2: 2.37494	Sterimol/B3: 2.51273
Sterimol/B4: 7.30289	Sterimol/L: 20.1303

Surface and Volume Properties
Accessible surface: 582.585	Positive charged surface: 331.74	Negative charged surface: 245.284	Volume: 304
Hydrophobic surface: 412.441	Hydrophilic surface: 170.144

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.