MMsINC Database Search


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MMsINC code: MMs01817220

Type: Neutral
Formula: C₁₆H₁₇N₅OS₂

SMILES:

s1c2nc(SCC(=O)NCc3cccnc3)nc(N)c2c(C)c1C

InChI:

InChI=1/C16H17N5OS2/c1-9-10(2)24-15-13(9)14(17)20-16(21-15)23-8-12(22)19-7-11-4-3-5-18-6-11/h3-6H,7-8H2,1-2H3,(H,19,22)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3088 kcal/mol

Physical Properties
Molecular Weight: 359.478 g/mol	logS: -5.36414	SlogP: 2.96024	Reactive groups: 0

Topological Properties
Globularity: 0.0217677	Sterimol/B1: 2.30751	Sterimol/B2: 3.57043	Sterimol/B3: 3.66303
Sterimol/B4: 6.48538	Sterimol/L: 19.593

Surface and Volume Properties
Accessible surface: 614.454	Positive charged surface: 374.64	Negative charged surface: 234.393	Volume: 320.375
Hydrophobic surface: 416.54	Hydrophilic surface: 197.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.