MMsINC Database Search


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MMsINC code: MMs00579498

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(Cc1occc1)CC(=O)NCc1ccc(C)c(NC(=O)C)c1C

InChI:

InChI=1/C18H22N2O3S/c1-12-6-7-15(13(2)18(12)20-14(3)21)9-19-17(22)11-24-10-16-5-4-8-23-16/h4-8H,9-11H2,1-3H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4167 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.57275	SlogP: 3.93724	Reactive groups: 0

Topological Properties
Globularity: 0.0423044	Sterimol/B1: 2.53149	Sterimol/B2: 3.79866	Sterimol/B3: 4.96917
Sterimol/B4: 6.33021	Sterimol/L: 19.5074

Surface and Volume Properties
Accessible surface: 644.773	Positive charged surface: 372.876	Negative charged surface: 271.897	Volume: 337.625
Hydrophobic surface: 502.916	Hydrophilic surface: 141.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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.