MMsINC Database Search


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MMsINC code: MMs02409265

Type: Neutral
Formula: C₂₀H₁₆N₆O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N=Nc2c3c(nccc3)c(O)cc2)cc1

InChI:

InChI=1/C20H16N6O3S/c1-13-10-12-22-20(23-13)26-30(28,29)15-6-4-14(5-7-15)24-25-17-8-9-18(27)19-16(17)3-2-11-21-19/h2-12,27H,1H3,(H,22,23,26)/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8501 kcal/mol

Physical Properties
Molecular Weight: 420.453 g/mol	logS: -4.9841	SlogP: 4.25502	Reactive groups: 0

Topological Properties
Globularity: 0.0854166	Sterimol/B1: 2.31036	Sterimol/B2: 2.70675	Sterimol/B3: 6.79757
Sterimol/B4: 7.83259	Sterimol/L: 17.9102

Surface and Volume Properties
Accessible surface: 671.795	Positive charged surface: 390.63	Negative charged surface: 275.654	Volume: 367.625
Hydrophobic surface: 497.258	Hydrophilic surface: 174.537

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.