MMsINC Database Search


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MMsINC code: MMs00420841

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCO)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O5S/c1-25-16-7-9-17(10-8-16)26(23,24)20(14-18(22)19-11-12-21)13-15-5-3-2-4-6-15/h2-10,21H,11-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0576 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.08675	SlogP: 1.261	Reactive groups: 0

Topological Properties
Globularity: 0.0947895	Sterimol/B1: 2.41466	Sterimol/B2: 2.42727	Sterimol/B3: 5.5305
Sterimol/B4: 10.8095	Sterimol/L: 16.5287

Surface and Volume Properties
Accessible surface: 625.016	Positive charged surface: 417.407	Negative charged surface: 207.609	Volume: 347.625
Hydrophobic surface: 483.574	Hydrophilic surface: 141.442

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.