MMsINC Database Search


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MMsINC code: MMs00086238

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(CC(OC)=O)C=1NC(=O)CC(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C17H18N2O4S/c1-3-23-14-7-5-4-6-11(14)12-8-15(20)19-17(13(12)9-18)24-10-16(21)22-2/h4-7,12H,3,8,10H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6911 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.28973	SlogP: 2.33018	Reactive groups: 1

Topological Properties
Globularity: 0.0891084	Sterimol/B1: 3.0345	Sterimol/B2: 3.32888	Sterimol/B3: 5.16455
Sterimol/B4: 7.04808	Sterimol/L: 18.2819

Surface and Volume Properties
Accessible surface: 600.983	Positive charged surface: 368.911	Negative charged surface: 232.072	Volume: 316.875
Hydrophobic surface: 388.914	Hydrophilic surface: 212.069

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