MMsINC Database Search


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MMsINC code: MMs00888721

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCOC)c1ccccc1

InChI:

InChI=1/C18H22N2O4S/c1-24-13-12-19-18(21)15-20(14-16-8-4-2-5-9-16)25(22,23)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1216 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.38155	SlogP: 1.9065	Reactive groups: 0

Topological Properties
Globularity: 0.0713051	Sterimol/B1: 3.02863	Sterimol/B2: 4.12873	Sterimol/B3: 4.53481
Sterimol/B4: 9.94632	Sterimol/L: 15.8053

Surface and Volume Properties
Accessible surface: 614.436	Positive charged surface: 404.888	Negative charged surface: 209.548	Volume: 341.875
Hydrophobic surface: 527.174	Hydrophilic surface: 87.262

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.