MMsINC Database Search


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MMsINC code: MMs01022852

Type: Neutral
Formula: C₁₆H₁₆N₄O₄S₂

SMILES:

S1CC(=O)Nc2cc(S(=O)(=O)N(CC(=O)Nc3cccnc3)C)ccc12

InChI:

InChI=1/C16H16N4O4S2/c1-20(9-15(21)18-11-3-2-6-17-8-11)26(23,24)12-4-5-14-13(7-12)19-16(22)10-25-14/h2-8H,9-10H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6947 kcal/mol

Physical Properties
Molecular Weight: 392.46 g/mol	logS: -3.40906	SlogP: 1.385	Reactive groups: 0

Topological Properties
Globularity: 0.0445468	Sterimol/B1: 2.27967	Sterimol/B2: 2.6036	Sterimol/B3: 4.63594
Sterimol/B4: 6.71051	Sterimol/L: 19.7414

Surface and Volume Properties
Accessible surface: 603.447	Positive charged surface: 377.497	Negative charged surface: 225.949	Volume: 329.625
Hydrophobic surface: 388.064	Hydrophilic surface: 215.383

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

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Ions/Tautomers related molecules: no related molecules available.