MMsINC Database Search


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MMsINC code: MMs00277844

Type: Neutral
Formula: C₁₆H₁₄N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1

InChI:

InChI=1/C16H14N4O4S2/c21-25(22,14-5-2-1-3-6-14)19-13-7-9-15(10-8-13)26(23,24)20-16-17-11-4-12-18-16/h1-12,19H,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.50225 kcal/mol

Physical Properties
Molecular Weight: 390.444 g/mol	logS: -4.21316	SlogP: 2.0782	Reactive groups: 0

Topological Properties
Globularity: 0.0725437	Sterimol/B1: 3.44253	Sterimol/B2: 3.68905	Sterimol/B3: 3.79958
Sterimol/B4: 6.57229	Sterimol/L: 16.6472

Surface and Volume Properties
Accessible surface: 580.444	Positive charged surface: 319.958	Negative charged surface: 260.486	Volume: 322.75
Hydrophobic surface: 383.026	Hydrophilic surface: 197.418

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: no related molecules available.