MMsINC Database Search


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MMsINC code: MMs00578486

Type: Neutral
Formula: C₁₈H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(C(=O)N2CCOCC2)C1C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H27N3O5S/c1-14(2)17-20(18(22)19-10-12-26-13-11-19)8-9-21(17)27(23,24)16-6-4-15(25-3)5-7-16/h4-7,14,17H,8-13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6622 kcal/mol

Physical Properties
Molecular Weight: 397.496 g/mol	logS: -2.20243	SlogP: 1.4358	Reactive groups: 0

Topological Properties
Globularity: 0.126511	Sterimol/B1: 2.53033	Sterimol/B2: 3.01884	Sterimol/B3: 5.80705
Sterimol/B4: 6.94963	Sterimol/L: 17.1252

Surface and Volume Properties
Accessible surface: 611.069	Positive charged surface: 443.53	Negative charged surface: 167.539	Volume: 360.625
Hydrophobic surface: 487.89	Hydrophilic surface: 123.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.