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MMsINC code: MMs01835676

Type: Neutral
Formula: C₁₆H₁₆N₆O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1C)-c1cccnc1

InChI:

InChI=1/C16H16N6O3S2/c1-22-15(11-3-2-8-18-9-11)20-21-16(22)26-10-14(23)19-12-4-6-13(7-5-12)27(17,24)25/h2-9H,10H2,1H3,(H,19,23)(H2,17,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.96 kcal/mol

Physical Properties
Molecular Weight: 404.475 g/mol	logS: -5.15109	SlogP: 1.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0109095	Sterimol/B1: 2.16362	Sterimol/B2: 2.47528	Sterimol/B3: 3.73421
Sterimol/B4: 5.90181	Sterimol/L: 22.5127

Surface and Volume Properties
Accessible surface: 642.217	Positive charged surface: 381.581	Negative charged surface: 260.636	Volume: 340.125
Hydrophobic surface: 378.798	Hydrophilic surface: 263.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01835677
IBS-ZINC02335062