MMsINC Database Search


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MMsINC code: MMs03184085

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C17H21N3O4S2/c21-25(22,19-13-14-9-11-18-12-10-14)16-5-7-17(8-6-16)26(23,24)20-15-3-1-2-4-15/h5-12,15,19-20H,1-4,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.69494 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -2.52652	SlogP: 2.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0641027	Sterimol/B1: 2.47453	Sterimol/B2: 4.66769	Sterimol/B3: 4.79084
Sterimol/B4: 5.79968	Sterimol/L: 18.8835

Surface and Volume Properties
Accessible surface: 630.104	Positive charged surface: 386.626	Negative charged surface: 243.479	Volume: 342.875
Hydrophobic surface: 456.834	Hydrophilic surface: 173.27

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.