MMsINC Database Search


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MMsINC code: MMs02375942

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(C)C1(c2c(NC1=O)cccc2)CC(=O)N1CCCCC1

InChI:

InChI=1/C16H20N2O2S/c1-21-16(11-14(19)18-9-5-2-6-10-18)12-7-3-4-8-13(12)17-15(16)20/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,17,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6236 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.4039	SlogP: 2.9111	Reactive groups: 0

Topological Properties
Globularity: 0.178023	Sterimol/B1: 2.54888	Sterimol/B2: 3.31642	Sterimol/B3: 4.59459
Sterimol/B4: 7.37051	Sterimol/L: 13.2328

Surface and Volume Properties
Accessible surface: 519.39	Positive charged surface: 341.456	Negative charged surface: 177.934	Volume: 289.625
Hydrophobic surface: 419.811	Hydrophilic surface: 99.579

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