MMsINC Database Search


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MMsINC code: MMs01013522

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(NC(C)=C1C(OCC)=O)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C17H22N2O4S/c1-4-23-17(21)15-11(2)19-14(10-24-15)16(20)18-9-12-6-5-7-13(8-12)22-3/h5-8,14,19H,4,9-10H2,1-3H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.085 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.86871	SlogP: 2.0774	Reactive groups: 0

Topological Properties
Globularity: 0.047855	Sterimol/B1: 3.05947	Sterimol/B2: 3.63498	Sterimol/B3: 4.24833
Sterimol/B4: 6.00868	Sterimol/L: 19.3126

Surface and Volume Properties
Accessible surface: 632.594	Positive charged surface: 437.76	Negative charged surface: 194.833	Volume: 332.625
Hydrophobic surface: 474.993	Hydrophilic surface: 157.601

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.