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MMsINC code: MMs00874887

Type: Neutral
Formula: C₁₆H₁₉N₃O₅S₂

SMILES:

S(=O)(=O)(NC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.8384 kcal/mol

Physical Properties
Molecular Weight: 397.476 g/mol	logS: -4.18118	SlogP: 0.87299	Reactive groups: 0

Topological Properties
Globularity: 0.0476381	Sterimol/B1: 2.1858	Sterimol/B2: 3.26292	Sterimol/B3: 4.06684
Sterimol/B4: 8.30812	Sterimol/L: 18.4403

Surface and Volume Properties
Accessible surface: 646.547	Positive charged surface: 347.181	Negative charged surface: 299.367	Volume: 335.375
Hydrophobic surface: 391.445	Hydrophilic surface: 255.102

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00874888
CHEMDIV-ZINC02385795