MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02064028

Type: Neutral
Formula: C₁₈H₁₅N₇OS₂

SMILES:

s1cc(nc1NC(=O)CSc1nnc(n1N)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C18H15N7OS2/c19-25-16(13-6-8-20-9-7-13)23-24-18(25)28-11-15(26)22-17-21-14(10-27-17)12-4-2-1-3-5-12/h1-10H,11,19H2,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7058 kcal/mol

Physical Properties
Molecular Weight: 409.498 g/mol	logS: -6.87695	SlogP: 2.9082	Reactive groups: 0

Topological Properties
Globularity: 0.00212467	Sterimol/B1: 2.32383	Sterimol/B2: 2.44527	Sterimol/B3: 3.37272
Sterimol/B4: 5.51441	Sterimol/L: 23.1924

Surface and Volume Properties
Accessible surface: 663.793	Positive charged surface: 372.87	Negative charged surface: 290.923	Volume: 356.625
Hydrophobic surface: 459.813	Hydrophilic surface: 203.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.