MMsINC Database Search


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MMsINC code: MMs01042571

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(n(c1)C)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C18H23N3O5S/c1-20-13-15(27(23,24)21-7-9-26-10-8-21)11-16(20)18(22)19-12-14-5-3-4-6-17(14)25-2/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1813 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -2.04448	SlogP: 1.6102	Reactive groups: 0

Topological Properties
Globularity: 0.113482	Sterimol/B1: 2.29936	Sterimol/B2: 4.07899	Sterimol/B3: 5.36244
Sterimol/B4: 9.86119	Sterimol/L: 16.0094

Surface and Volume Properties
Accessible surface: 657.239	Positive charged surface: 471.899	Negative charged surface: 185.34	Volume: 357.75
Hydrophobic surface: 528.814	Hydrophilic surface: 128.425

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.