MMsINC Database Search


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MMsINC code: MMs00983690

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1c2c(N(CC(=O)NCC3OCCC3)C(=O)CC1C)cccc2

InChI:

InChI=1/C17H22N2O3S/c1-12-9-17(21)19(14-6-2-3-7-15(14)23-12)11-16(20)18-10-13-5-4-8-22-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(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)=93.4533 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.72794	SlogP: 2.1991	Reactive groups: 0

Topological Properties
Globularity: 0.0521819	Sterimol/B1: 2.81777	Sterimol/B2: 3.47205	Sterimol/B3: 4.37294
Sterimol/B4: 6.61573	Sterimol/L: 17.2942

Surface and Volume Properties
Accessible surface: 578.553	Positive charged surface: 393.641	Negative charged surface: 184.911	Volume: 316.375
Hydrophobic surface: 449.466	Hydrophilic surface: 129.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.