MMsINC Database Search


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MMsINC code: MMs01328219

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H22N2O3S/c1-3-20(4-2)15-9-7-14(8-10-15)18(22)23-13-17(21)19-12-16-6-5-11-24-16/h5-11H,3-4,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5295 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.09558	SlogP: 3.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0234632	Sterimol/B1: 2.50006	Sterimol/B2: 2.87464	Sterimol/B3: 4.24293
Sterimol/B4: 6.79197	Sterimol/L: 20.8114

Surface and Volume Properties
Accessible surface: 640.956	Positive charged surface: 385.403	Negative charged surface: 255.552	Volume: 336.875
Hydrophobic surface: 487.681	Hydrophilic surface: 153.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.