MMsINC Database Search


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MMsINC code: MMs00219177

Type: Neutral
Formula: C₁₇H₁₆N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16N4O4S2/c1-13-3-7-15(8-4-13)26(22,23)20-14-5-9-16(10-6-14)27(24,25)21-17-18-11-2-12-19-17/h2-12,20H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.08929 kcal/mol

Physical Properties
Molecular Weight: 404.471 g/mol	logS: -4.68708	SlogP: 2.38662	Reactive groups: 0

Topological Properties
Globularity: 0.0626136	Sterimol/B1: 3.28582	Sterimol/B2: 3.48673	Sterimol/B3: 3.62944
Sterimol/B4: 7.57077	Sterimol/L: 17.7042

Surface and Volume Properties
Accessible surface: 606.564	Positive charged surface: 342.853	Negative charged surface: 263.711	Volume: 338.125
Hydrophobic surface: 410.522	Hydrophilic surface: 196.042

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.