MMsINC Database Search


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MMsINC code: MMs01057055

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

S1CCOC(C)=C1C(=O)Nc1cc(ccc1)C(=O)NCc1sccc1

InChI:

InChI=1/C18H18N2O3S2/c1-12-16(25-9-7-23-12)18(22)20-14-5-2-4-13(10-14)17(21)19-11-15-6-3-8-24-15/h2-6,8,10H,7,9,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9134 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -5.11353	SlogP: 3.8779	Reactive groups: 0

Topological Properties
Globularity: 0.0322031	Sterimol/B1: 2.26208	Sterimol/B2: 2.31489	Sterimol/B3: 4.77172
Sterimol/B4: 7.22884	Sterimol/L: 20.1736

Surface and Volume Properties
Accessible surface: 632.747	Positive charged surface: 361.766	Negative charged surface: 270.981	Volume: 338.375
Hydrophobic surface: 519.541	Hydrophilic surface: 113.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.