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MMsINC code: MMs02362195

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC(C)C)=O)Nc1ccccc1

InChI:

InChI=1/C18H20N2O2S/c1-13(2)12-22-17(21)14-8-10-16(11-9-14)20-18(23)19-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.181 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.58117	SlogP: 4.3083	Reactive groups: 0

Topological Properties
Globularity: 0.0295036	Sterimol/B1: 2.40856	Sterimol/B2: 3.21675	Sterimol/B3: 3.47027
Sterimol/B4: 7.42112	Sterimol/L: 18.8613

Surface and Volume Properties
Accessible surface: 608.781	Positive charged surface: 369.054	Negative charged surface: 239.727	Volume: 319.375
Hydrophobic surface: 446.915	Hydrophilic surface: 161.866

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

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.