MMsINC Database Search


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MMsINC code: MMs01376098

Type: Neutral
Formula: C₁₆H₁₉N₃O₅S₂

SMILES:

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

InChI:

InChI=1/C16H19N3O5S2/c1-12(20)17-13-4-8-15(9-5-13)25(21,22)18-14-6-10-16(11-7-14)26(23,24)19(2)3/h4-11,18H,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2593 kcal/mol

Physical Properties
Molecular Weight: 397.476 g/mol	logS: -3.16973	SlogP: 1.6961	Reactive groups: 0

Topological Properties
Globularity: 0.0924334	Sterimol/B1: 2.19466	Sterimol/B2: 3.82467	Sterimol/B3: 3.87117
Sterimol/B4: 9.15219	Sterimol/L: 17.0184

Surface and Volume Properties
Accessible surface: 626.336	Positive charged surface: 376.691	Negative charged surface: 249.645	Volume: 336.75
Hydrophobic surface: 433.745	Hydrophilic surface: 192.591

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.