MMsINC Database Search


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MMsINC code: MMs01413483

Type: Neutral
Formula: C₂₀H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H22N2O6S/c1-27-17-9-7-16(8-10-17)21-19(23)14-28-20(24)15-5-4-6-18(13-15)29(25,26)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5178 kcal/mol

Physical Properties
Molecular Weight: 418.47 g/mol	logS: -4.27936	SlogP: 2.2752	Reactive groups: 0

Topological Properties
Globularity: 0.0373791	Sterimol/B1: 2.98236	Sterimol/B2: 4.34472	Sterimol/B3: 5.01726
Sterimol/B4: 5.53007	Sterimol/L: 22.1171

Surface and Volume Properties
Accessible surface: 701.418	Positive charged surface: 454.128	Negative charged surface: 247.29	Volume: 376.125
Hydrophobic surface: 546.831	Hydrophilic surface: 154.587

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.