MMsINC Database Search


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MMsINC code: MMs01427118

Type: Neutral
Formula: C₁₈H₁₆N₈O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C)cc1

InChI:

InChI=1/C18H16N8O3S/c1-11-10-12(2)26-18(21-11)23-15(24-26)16(27)22-13-4-6-14(7-5-13)30(28,29)25-17-19-8-3-9-20-17/h3-10H,1-2H3,(H,22,27)(H,19,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2885 kcal/mol

Physical Properties
Molecular Weight: 424.445 g/mol	logS: -4.63795	SlogP: 2.088	Reactive groups: 0

Topological Properties
Globularity: 0.0687257	Sterimol/B1: 2.16857	Sterimol/B2: 4.56113	Sterimol/B3: 5.85478
Sterimol/B4: 6.72645	Sterimol/L: 19.2793

Surface and Volume Properties
Accessible surface: 670.006	Positive charged surface: 394.914	Negative charged surface: 275.092	Volume: 360.375
Hydrophobic surface: 432.651	Hydrophilic surface: 237.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.