MMsINC Database Search


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MMsINC code: MMs01370555

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S₂

SMILES:

s1ccnc1N(S(=O)(=O)c1ccc(N)cc1)CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C19H20N4O4S2/c1-2-27-17-6-4-3-5-16(17)22-18(24)13-23(19-21-11-12-28-19)29(25,26)15-9-7-14(20)8-10-15/h3-12H,2,13,20H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2278 kcal/mol

Physical Properties
Molecular Weight: 432.525 g/mol	logS: -4.68857	SlogP: 2.958	Reactive groups: 0

Topological Properties
Globularity: 0.226723	Sterimol/B1: 3.11642	Sterimol/B2: 4.69136	Sterimol/B3: 7.27514
Sterimol/B4: 7.72054	Sterimol/L: 15.5864

Surface and Volume Properties
Accessible surface: 672.858	Positive charged surface: 420.726	Negative charged surface: 252.132	Volume: 376.25
Hydrophobic surface: 494.28	Hydrophilic surface: 178.578

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.