MMsINC Database Search


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MMsINC code: MMs02717730

Type: Neutral
Formula: C₁₄H₁₇N₃O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(C)c(NS(=O)(=O)C)cc1)c1ccccc1N

InChI:

InChI=1/C14H17N3O4S2/c1-10-9-11(7-8-13(10)17-22(2,18)19)16-23(20,21)14-6-4-3-5-12(14)15/h3-9,16-17H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.004 kcal/mol

Physical Properties
Molecular Weight: 355.439 g/mol	logS: -2.76605	SlogP: 1.74952	Reactive groups: 0

Topological Properties
Globularity: 0.25549	Sterimol/B1: 2.22323	Sterimol/B2: 2.42652	Sterimol/B3: 6.58361
Sterimol/B4: 7.31997	Sterimol/L: 13.0954

Surface and Volume Properties
Accessible surface: 533.253	Positive charged surface: 277.103	Negative charged surface: 256.15	Volume: 299.75
Hydrophobic surface: 335.96	Hydrophilic surface: 197.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.