MMsINC Database Search


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MMsINC code: MMs01641343

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)COc2cc(ccc2)C(=O)C)ccc1

InChI:

InChI=1/C18H20N2O5S/c1-13(21)14-6-4-8-16(10-14)25-12-18(22)19-15-7-5-9-17(11-15)26(23,24)20(2)3/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)=83.361 kcal/mol

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

Topological Properties
Globularity: 0.015968	Sterimol/B1: 3.29494	Sterimol/B2: 3.79666	Sterimol/B3: 4.71462
Sterimol/B4: 4.91835	Sterimol/L: 21.2679

Surface and Volume Properties
Accessible surface: 643.73	Positive charged surface: 394.555	Negative charged surface: 249.175	Volume: 340.75
Hydrophobic surface: 492.947	Hydrophilic surface: 150.783

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.