MMsINC Database Search


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MMsINC code: MMs00311420

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(CC(OC(C)C)=O)C=1NC(=O)CC(C=1C#N)c1ccc(OCC)cc1

InChI:

InChI=1/C19H22N2O4S/c1-4-24-14-7-5-13(6-8-14)15-9-17(22)21-19(16(15)10-20)26-11-18(23)25-12(2)3/h5-8,12,15H,4,9,11H2,1-3H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1372 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.94415	SlogP: 3.10878	Reactive groups: 1

Topological Properties
Globularity: 0.059689	Sterimol/B1: 2.46376	Sterimol/B2: 4.97976	Sterimol/B3: 4.99842
Sterimol/B4: 9.12736	Sterimol/L: 18.29

Surface and Volume Properties
Accessible surface: 667.189	Positive charged surface: 401.853	Negative charged surface: 265.336	Volume: 352.875
Hydrophobic surface: 420.748	Hydrophilic surface: 246.441

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.