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MMsINC code: MMs02524446

Type: Neutral
Formula: C₁₅H₁₇N₃O₅S₂

SMILES:

S(=O)(=O)(NC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)c1ccccc1

InChI:

InChI=1/C15H17N3O5S2/c1-11(18-25(22,23)14-5-3-2-4-6-14)15(19)17-12-7-9-13(10-8-12)24(16,20)21/h2-11,18H,1H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0874 kcal/mol

Physical Properties
Molecular Weight: 383.449 g/mol	logS: -3.77311	SlogP: 0.6395	Reactive groups: 0

Topological Properties
Globularity: 0.0875676	Sterimol/B1: 1.99901	Sterimol/B2: 4.05068	Sterimol/B3: 4.41956
Sterimol/B4: 8.46515	Sterimol/L: 15.4144

Surface and Volume Properties
Accessible surface: 597.223	Positive charged surface: 296.046	Negative charged surface: 301.177	Volume: 315.625
Hydrophobic surface: 340.13	Hydrophilic surface: 257.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02524447
NIH-ZINC02853900