MMsINC Database Search


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MMsINC code: MMs00928078

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-19-18(21)14-20(13-12-15-6-4-3-5-7-15)25(22,23)17-10-8-16(24-2)9-11-17/h3-11H,12-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5899 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.35076	SlogP: 1.67457	Reactive groups: 0

Topological Properties
Globularity: 0.115946	Sterimol/B1: 2.42974	Sterimol/B2: 2.54354	Sterimol/B3: 6.1827
Sterimol/B4: 8.88463	Sterimol/L: 16.7288

Surface and Volume Properties
Accessible surface: 609.87	Positive charged surface: 408.784	Negative charged surface: 201.086	Volume: 342.125
Hydrophobic surface: 511.21	Hydrophilic surface: 98.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.