MMsINC Database Search


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MMsINC code: MMs02452682

Type: Neutral
Formula: C₁₆H₁₈N₆O₄S₂

SMILES:

S(=O)(=O)(C)c1ccc(N2NC(=N)N(Nc3ccc(S(=O)(=O)C)cc3)C2=N)cc1

InChI:

InChI=1/C16H18N6O4S2/c1-27(23,24)13-7-3-11(4-8-13)19-22-15(17)20-21(16(22)18)12-5-9-14(10-6-12)28(2,25)26/h3-10,18-19H,1-2H3,(H2,17,20)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.67 kcal/mol

Physical Properties
Molecular Weight: 422.49 g/mol	logS: -3.90955	SlogP: 1.01684	Reactive groups: 0

Topological Properties
Globularity: 0.0656877	Sterimol/B1: 1.307	Sterimol/B2: 1.96016	Sterimol/B3: 6.75523
Sterimol/B4: 6.95525	Sterimol/L: 20.3863

Surface and Volume Properties
Accessible surface: 647.77	Positive charged surface: 327.637	Negative charged surface: 320.133	Volume: 350.625
Hydrophobic surface: 376.158	Hydrophilic surface: 271.612

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.