MMsINC Database Search


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MMsINC code: MMs01387705

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C18H20N2O5S/c1-20(2)26(23,24)16-10-6-9-15(11-16)18(22)25-13-17(21)19-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9148 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.62064	SlogP: 1.6765	Reactive groups: 0

Topological Properties
Globularity: 0.0326412	Sterimol/B1: 2.05577	Sterimol/B2: 3.44922	Sterimol/B3: 4.23121
Sterimol/B4: 7.39249	Sterimol/L: 21.0196

Surface and Volume Properties
Accessible surface: 657.093	Positive charged surface: 408.083	Negative charged surface: 249.01	Volume: 341.75
Hydrophobic surface: 508.792	Hydrophilic surface: 148.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.