MMsINC Database Search


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MMsINC code: MMs01658669

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S₂

SMILES:

s1c2c(nc1COc1ccc(S(=O)(=O)N3CCCC3)cc1C(=O)N)cccc2

InChI:

InChI=1/C19H19N3O4S2/c20-19(23)14-11-13(28(24,25)22-9-3-4-10-22)7-8-16(14)26-12-18-21-15-5-1-2-6-17(15)27-18/h1-2,5-8,11H,3-4,9-10,12H2,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8204 kcal/mol

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -4.43815	SlogP: 3.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0792058	Sterimol/B1: 2.80276	Sterimol/B2: 3.45029	Sterimol/B3: 6.06953
Sterimol/B4: 6.5711	Sterimol/L: 19.451

Surface and Volume Properties
Accessible surface: 666.749	Positive charged surface: 389.83	Negative charged surface: 276.919	Volume: 359.875
Hydrophobic surface: 482.583	Hydrophilic surface: 184.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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.