MMsINC Database Search


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MMsINC code: MMs01174572

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)CCCC)C1CCC)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H28N2O2S/c1-4-6-8-17(22)21-16(13-24-18(21)7-5-2)19(23)20-15-11-9-14(3)10-12-15/h9-12,16,18H,4-8,13H2,1-3H3,(H,20,23)/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1197 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -5.43269	SlogP: 4.19392	Reactive groups: 0

Topological Properties
Globularity: 0.062485	Sterimol/B1: 2.15759	Sterimol/B2: 3.60494	Sterimol/B3: 3.86441
Sterimol/B4: 10.6081	Sterimol/L: 17.9346

Surface and Volume Properties
Accessible surface: 651.985	Positive charged surface: 441.688	Negative charged surface: 210.297	Volume: 352.375
Hydrophobic surface: 525.929	Hydrophilic surface: 126.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.