MMsINC Database Search


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MMsINC code: MMs01080988

Type: Neutral
Formula: C₁₆H₁₇N₃O₆S₂

SMILES:

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

InChI:

InChI=1/C16H17N3O6S2/c1-11(20)17-13-3-7-16(8-4-13)27(24,25)19-14-5-9-15(10-6-14)26(22,23)18-12(2)21/h3-10,19H,1-2H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1871 kcal/mol

Physical Properties
Molecular Weight: 411.459 g/mol	logS: -3.68871	SlogP: 1.2706	Reactive groups: 0

Topological Properties
Globularity: 0.0745578	Sterimol/B1: 2.18212	Sterimol/B2: 3.76838	Sterimol/B3: 4.13559
Sterimol/B4: 8.86712	Sterimol/L: 18.0854

Surface and Volume Properties
Accessible surface: 629.927	Positive charged surface: 329.967	Negative charged surface: 299.96	Volume: 336.875
Hydrophobic surface: 385.987	Hydrophilic surface: 243.94

Pharmacophoric Properties
Hydrogen bond donors: 3	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.