MMsINC Database Search


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MMsINC code: MMs01435274

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S(CCC(NC(=O)c1ccccc1C)C(OCC(=O)N)=O)C

InChI:

InChI=1/C15H20N2O4S/c1-10-5-3-4-6-11(10)14(19)17-12(7-8-22-2)15(20)21-9-13(16)18/h3-6,12H,7-9H2,1-2H3,(H2,16,18)(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5364 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -3.88531	SlogP: 0.87502	Reactive groups: 0

Topological Properties
Globularity: 0.0618202	Sterimol/B1: 2.51806	Sterimol/B2: 4.99334	Sterimol/B3: 5.81333
Sterimol/B4: 6.66765	Sterimol/L: 16.5825

Surface and Volume Properties
Accessible surface: 587.202	Positive charged surface: 352.135	Negative charged surface: 235.067	Volume: 301.875
Hydrophobic surface: 380.54	Hydrophilic surface: 206.662

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.