MMsINC Database Search


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MMsINC code: MMs02711751

Type: Neutral
Formula: C₁₄H₁₇N₃O₄S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1711 kcal/mol

Physical Properties
Molecular Weight: 355.439 g/mol	logS: -2.68116	SlogP: 1.3199	Reactive groups: 0

Topological Properties
Globularity: 0.117904	Sterimol/B1: 2.4932	Sterimol/B2: 4.73612	Sterimol/B3: 5.07584
Sterimol/B4: 5.33009	Sterimol/L: 14.8002

Surface and Volume Properties
Accessible surface: 554.108	Positive charged surface: 339.842	Negative charged surface: 214.265	Volume: 301
Hydrophobic surface: 353.844	Hydrophilic surface: 200.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.