MMsINC Database Search


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MMsINC code: MMs01464718

Type: Neutral
Formula: C₂₀H₂₄N₂O₇S

SMILES:

S(=O)(=O)(NCC(OCC(=O)NCc1cc(OC)c(OC)cc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O7S/c1-14-4-7-16(8-5-14)30(25,26)22-12-20(24)29-13-19(23)21-11-15-6-9-17(27-2)18(10-15)28-3/h4-10,22H,11-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3246 kcal/mol

Physical Properties
Molecular Weight: 436.485 g/mol	logS: -4.14618	SlogP: 1.41652	Reactive groups: 1

Topological Properties
Globularity: 0.039344	Sterimol/B1: 2.27212	Sterimol/B2: 2.88721	Sterimol/B3: 5.17444
Sterimol/B4: 7.43837	Sterimol/L: 23.1012

Surface and Volume Properties
Accessible surface: 752.439	Positive charged surface: 498.124	Negative charged surface: 254.314	Volume: 391.125
Hydrophobic surface: 550.43	Hydrophilic surface: 202.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.