MMsINC Database Search


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MMsINC code: MMs00843159

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1c2c(N(CC(=O)NC(CC)C)C(=O)C1CC)cccc2

InChI:

InChI=1/C16H22N2O2S/c1-4-11(3)17-15(19)10-18-12-8-6-7-9-14(12)21-13(5-2)16(18)20/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,19)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2665 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.20896	SlogP: 2.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0982608	Sterimol/B1: 2.33941	Sterimol/B2: 2.54241	Sterimol/B3: 5.03375
Sterimol/B4: 8.0226	Sterimol/L: 13.7817

Surface and Volume Properties
Accessible surface: 545.892	Positive charged surface: 347.078	Negative charged surface: 198.814	Volume: 300.125
Hydrophobic surface: 392.978	Hydrophilic surface: 152.914

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.