MMsINC Database Search


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MMsINC code: MMs00285378

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC=C)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C18H20N2O3S/c1-3-13-19-18(21)14-20(17-12-8-7-9-15(17)2)24(22,23)16-10-5-4-6-11-16/h3-12H,1,13-14H2,2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4123 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.95157	SlogP: 2.49252	Reactive groups: 0

Topological Properties
Globularity: 0.0953124	Sterimol/B1: 2.45612	Sterimol/B2: 5.81988	Sterimol/B3: 5.88364
Sterimol/B4: 6.2432	Sterimol/L: 16.1801

Surface and Volume Properties
Accessible surface: 575.427	Positive charged surface: 331.11	Negative charged surface: 244.317	Volume: 326.25
Hydrophobic surface: 433.682	Hydrophilic surface: 141.745

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.