MMsINC Database Search


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MMsINC code: MMs01374804

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)NC(CC)C

InChI:

InChI=1/C18H22N2O4S/c1-3-14(2)20-18(21)11-8-15-6-9-17(10-7-15)25(22,23)19-13-16-5-4-12-24-16/h4-12,14,19H,3,13H2,1-2H3,(H,20,21)/b11-8+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8417 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.25047	SlogP: 2.9524	Reactive groups: 0

Topological Properties
Globularity: 0.0587613	Sterimol/B1: 2.35839	Sterimol/B2: 4.80758	Sterimol/B3: 5.23685
Sterimol/B4: 5.61225	Sterimol/L: 19.6996

Surface and Volume Properties
Accessible surface: 652.443	Positive charged surface: 352.026	Negative charged surface: 300.417	Volume: 341.25
Hydrophobic surface: 471.511	Hydrophilic surface: 180.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.