MMsINC Database Search


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MMsINC code: MMs01047342

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NC(CC)C)cccc2

InChI:

InChI=1/C17H24N2O2S/c1-4-12(2)18-16(20)9-10-17(21)19-11-13(3)22-15-8-6-5-7-14(15)19/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2637 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -3.77103	SlogP: 3.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0441827	Sterimol/B1: 2.27851	Sterimol/B2: 4.31476	Sterimol/B3: 5.2166
Sterimol/B4: 6.9202	Sterimol/L: 16.9424

Surface and Volume Properties
Accessible surface: 595.116	Positive charged surface: 392.482	Negative charged surface: 202.633	Volume: 318
Hydrophobic surface: 444.067	Hydrophilic surface: 151.049

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.