MMsINC Database Search


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MMsINC code: MMs02386917

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S=C(N1CCOCC1)Cc1ccccc1C(=O)N1CCOCC1

InChI:

InChI=1/C17H22N2O3S/c20-17(19-7-11-22-12-8-19)15-4-2-1-3-14(15)13-16(23)18-5-9-21-10-6-18/h1-4H,5-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.638 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.58149	SlogP: 1.36107	Reactive groups: 0

Topological Properties
Globularity: 0.122743	Sterimol/B1: 2.50728	Sterimol/B2: 3.26646	Sterimol/B3: 4.47266
Sterimol/B4: 9.40149	Sterimol/L: 14.1637

Surface and Volume Properties
Accessible surface: 555.459	Positive charged surface: 424.526	Negative charged surface: 130.933	Volume: 316.125
Hydrophobic surface: 474.216	Hydrophilic surface: 81.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.