MMsINC Database Search


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MMsINC code: MMs01439309

Type: Neutral
Formula: C₂₁H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C21H22N2O6S/c1-15(24)18-6-2-3-7-19(18)22-20(25)14-29-21(26)16-8-10-17(11-9-16)30(27,28)23-12-4-5-13-23/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0346 kcal/mol

Physical Properties
Molecular Weight: 430.481 g/mol	logS: -4.54125	SlogP: 2.4692	Reactive groups: 0

Topological Properties
Globularity: 0.0303018	Sterimol/B1: 3.40518	Sterimol/B2: 4.10389	Sterimol/B3: 4.30132
Sterimol/B4: 6.86758	Sterimol/L: 20.4848

Surface and Volume Properties
Accessible surface: 705.574	Positive charged surface: 419.271	Negative charged surface: 286.303	Volume: 383.125
Hydrophobic surface: 542.013	Hydrophilic surface: 163.561

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.