MMsINC Database Search


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MMsINC code: MMs02537608

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2nc([nH]c2cc1)COc1ccccc1

InChI:

InChI=1/C18H19N3O4S/c22-26(23,21-8-10-24-11-9-21)15-6-7-16-17(12-15)20-18(19-16)13-25-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1883 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -3.65972	SlogP: 2.4292	Reactive groups: 0

Topological Properties
Globularity: 0.0322898	Sterimol/B1: 2.8487	Sterimol/B2: 3.88079	Sterimol/B3: 4.68723
Sterimol/B4: 5.18592	Sterimol/L: 19.7682

Surface and Volume Properties
Accessible surface: 618.097	Positive charged surface: 391.763	Negative charged surface: 226.333	Volume: 331
Hydrophobic surface: 498.577	Hydrophilic surface: 119.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.