MMsINC Database Search


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MMsINC code: MMs02524449

Type: Ionized
Formula: C₁₅H₁₆N₃O₅S₂-

SMILES:

S(=O)(=O)(NC(C(=O)Nc1ccc(S(=O)([O-])=[NH])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,(H3,16,17,19,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7348 kcal/mol

Physical Properties
Molecular Weight: 382.441 g/mol	logS: -3.7975	SlogP: 0.9637	Reactive groups: 0

Topological Properties
Globularity: 0.0641851	Sterimol/B1: 2.06673	Sterimol/B2: 2.93672	Sterimol/B3: 5.58196
Sterimol/B4: 6.15515	Sterimol/L: 18.3902

Surface and Volume Properties
Accessible surface: 603.525	Positive charged surface: 268.747	Negative charged surface: 334.778	Volume: 317.75
Hydrophobic surface: 375.054	Hydrophilic surface: 228.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs02524448
NIH-ZINC02853901