MMsINC Database Search


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MMsINC code: MMs00925904

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(CC(=O)NCCCC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C16H20N2O2S/c1-3-4-9-17-15(19)11-21-14-10-16(20)18(2)13-8-6-5-7-12(13)14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9281 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.3834	SlogP: 2.6534	Reactive groups: 0

Topological Properties
Globularity: 0.00915685	Sterimol/B1: 2.37655	Sterimol/B2: 2.38361	Sterimol/B3: 4.27236
Sterimol/B4: 5.84488	Sterimol/L: 18.9959

Surface and Volume Properties
Accessible surface: 568.663	Positive charged surface: 380.413	Negative charged surface: 188.25	Volume: 298.25
Hydrophobic surface: 426.643	Hydrophilic surface: 142.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.