MMsINC Database Search


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MMsINC code: MMs00093844

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NC1CCCCC1)cccc2

InChI:

InChI=1/C16H20N2O2S/c19-15(17-11-6-2-1-3-7-11)10-14-16(20)18-12-8-4-5-9-13(12)21-14/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,17,19)(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.067 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.28284	SlogP: 2.9384	Reactive groups: 0

Topological Properties
Globularity: 0.0689601	Sterimol/B1: 2.53279	Sterimol/B2: 3.27963	Sterimol/B3: 4.98008
Sterimol/B4: 7.19631	Sterimol/L: 14.8443

Surface and Volume Properties
Accessible surface: 535.771	Positive charged surface: 345.081	Negative charged surface: 190.69	Volume: 289.25
Hydrophobic surface: 409.145	Hydrophilic surface: 126.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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.