MMsINC Database Search


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MMsINC code: MMs00146592

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

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

InChI:

InChI=1/C20H24N2O6S/c1-5-28-20(24)17-8-6-7-9-18(17)21-19(23)14(2)22(29(4,25)26)15-10-12-16(27-3)13-11-15/h6-14H,5H2,1-4H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.012 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.3814	SlogP: 2.6651	Reactive groups: 0

Topological Properties
Globularity: 0.205986	Sterimol/B1: 3.59543	Sterimol/B2: 4.01093	Sterimol/B3: 7.10946
Sterimol/B4: 7.80779	Sterimol/L: 17.4322

Surface and Volume Properties
Accessible surface: 681.345	Positive charged surface: 426.855	Negative charged surface: 254.491	Volume: 380.125
Hydrophobic surface: 529.126	Hydrophilic surface: 152.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.