MMsINC Database Search


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MMsINC code: MMs00187642

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7271 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.15052	SlogP: 2.18632	Reactive groups: 0

Topological Properties
Globularity: 0.0837536	Sterimol/B1: 2.96058	Sterimol/B2: 3.82289	Sterimol/B3: 5.22614
Sterimol/B4: 8.01334	Sterimol/L: 17.2806

Surface and Volume Properties
Accessible surface: 633.264	Positive charged surface: 394.265	Negative charged surface: 238.999	Volume: 339.125
Hydrophobic surface: 523.605	Hydrophilic surface: 109.659

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.