MMsINC Database Search


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MMsINC code: MMs01555805

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)N1CCC(CC1)C)=O

InChI:

InChI=1/C20H24N2O6S/c1-15-8-10-22(11-9-15)19(23)14-28-20(24)16-4-6-18(7-5-16)29(25,26)21-13-17-3-2-12-27-17/h2-7,12,15,21H,8-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9266 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.46001	SlogP: 2.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0389139	Sterimol/B1: 4.09323	Sterimol/B2: 4.1425	Sterimol/B3: 4.45199
Sterimol/B4: 5.0469	Sterimol/L: 22.394

Surface and Volume Properties
Accessible surface: 710.063	Positive charged surface: 420.67	Negative charged surface: 289.393	Volume: 379.375
Hydrophobic surface: 514.971	Hydrophilic surface: 195.092

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.