MMsINC Database Search


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MMsINC code: MMs01705029

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

s1c(nc(C)c1C(OCC(=O)NC(CC)CC)=O)-c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-4-14(5-2)20-15(21)11-23-18(22)16-12(3)19-17(24-16)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1504 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -5.01874	SlogP: 3.58012	Reactive groups: 0

Topological Properties
Globularity: 0.0443582	Sterimol/B1: 2.15556	Sterimol/B2: 5.29403	Sterimol/B3: 5.67385
Sterimol/B4: 6.16873	Sterimol/L: 18.8059

Surface and Volume Properties
Accessible surface: 637.517	Positive charged surface: 399.294	Negative charged surface: 238.223	Volume: 335.625
Hydrophobic surface: 523.015	Hydrophilic surface: 114.502

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