MMsINC Database Search


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

MMsINC code: MMs02719446

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S₂

SMILES:

s1cc(nc1Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)C

InChI:

InChI=1/C16H17N5O2S2/c1-10-8-11(2)18-15(17-10)21-25(22,23)14-6-4-13(5-7-14)20-16-19-12(3)9-24-16/h4-9H,1-3H3,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2613 kcal/mol

Physical Properties
Molecular Weight: 375.477 g/mol	logS: -4.58318	SlogP: 3.40276	Reactive groups: 0

Topological Properties
Globularity: 0.0616936	Sterimol/B1: 2.18348	Sterimol/B2: 2.95645	Sterimol/B3: 5.31428
Sterimol/B4: 8.05438	Sterimol/L: 18.7563

Surface and Volume Properties
Accessible surface: 597.358	Positive charged surface: 335.326	Negative charged surface: 262.032	Volume: 326.125
Hydrophobic surface: 440.892	Hydrophilic surface: 156.466

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.