MMsINC Database Search


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MMsINC code: MMs01998355

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)NCc2ccccc2)C(=O)C1C

InChI:

InChI=1/C15H18N2O3S/c1-10-14(19)17(15(20)11(2)21-10)9-13(18)16-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,18)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6489 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.78004	SlogP: 1.4482	Reactive groups: 0

Topological Properties
Globularity: 0.0525485	Sterimol/B1: 2.26905	Sterimol/B2: 2.34782	Sterimol/B3: 4.44722
Sterimol/B4: 6.79828	Sterimol/L: 16.2551

Surface and Volume Properties
Accessible surface: 545.879	Positive charged surface: 324.608	Negative charged surface: 221.271	Volume: 285.375
Hydrophobic surface: 374.01	Hydrophilic surface: 171.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.