MMsINC Database Search


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MMsINC code: MMs02777920

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccccc1OCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.72 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.21466	SlogP: 2.58502	Reactive groups: 0

Topological Properties
Globularity: 0.230639	Sterimol/B1: 2.24604	Sterimol/B2: 3.91016	Sterimol/B3: 6.71935
Sterimol/B4: 9.21643	Sterimol/L: 16.1265

Surface and Volume Properties
Accessible surface: 668.825	Positive charged surface: 433.879	Negative charged surface: 234.946	Volume: 383.125
Hydrophobic surface: 551.679	Hydrophilic surface: 117.146

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.