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MMsINC code: MMs00212336

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)ccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H23N3O5S/c1-15(24)21-17-6-8-19(9-7-17)29(26,27)23-12-10-22(11-13-23)20(25)16-4-3-5-18(14-16)28-2/h3-9,14H,10-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.527 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -3.54159	SlogP: 1.8003	Reactive groups: 0

Topological Properties
Globularity: 0.0777764	Sterimol/B1: 2.71728	Sterimol/B2: 3.86534	Sterimol/B3: 5.45464
Sterimol/B4: 7.60548	Sterimol/L: 19.4219

Surface and Volume Properties
Accessible surface: 673.812	Positive charged surface: 433.665	Negative charged surface: 240.146	Volume: 374.375
Hydrophobic surface: 526.217	Hydrophilic surface: 147.595

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.