MMsINC Database Search


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MMsINC code: MMs02523142

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O5S/c1-13(21)14-5-4-6-15(11-14)19-18(22)12-20(2)26(23,24)17-9-7-16(25-3)8-10-17/h4-11H,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9868 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.65752	SlogP: 2.157	Reactive groups: 0

Topological Properties
Globularity: 0.106784	Sterimol/B1: 2.86716	Sterimol/B2: 4.56349	Sterimol/B3: 5.66908
Sterimol/B4: 6.91584	Sterimol/L: 13.7117

Surface and Volume Properties
Accessible surface: 572.055	Positive charged surface: 370.059	Negative charged surface: 201.996	Volume: 339.875
Hydrophobic surface: 454.556	Hydrophilic surface: 117.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.