MMsINC Database Search


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MMsINC code: MMs02379068

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9496 kcal/mol

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

Topological Properties
Globularity: 0.15353	Sterimol/B1: 2.34835	Sterimol/B2: 4.00266	Sterimol/B3: 4.15451
Sterimol/B4: 7.32326	Sterimol/L: 13.284

Surface and Volume Properties
Accessible surface: 518.986	Positive charged surface: 340.305	Negative charged surface: 178.681	Volume: 288.25
Hydrophobic surface: 419.421	Hydrophilic surface: 99.565

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.