MMsINC Database Search


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MMsINC code: MMs01507768

Type: Neutral
Formula: C₂₁H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1oc(cc1)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H24N2O6S/c1-3-28-21(25)17-5-9-19(10-6-17)30(26,27)23-14-12-22(13-15-23)20(24)11-8-18-7-4-16(2)29-18/h4-11H,3,12-15H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9983 kcal/mol

Physical Properties
Molecular Weight: 432.497 g/mol	logS: -4.56148	SlogP: 2.31102	Reactive groups: 0

Topological Properties
Globularity: 0.0570125	Sterimol/B1: 2.34534	Sterimol/B2: 3.78243	Sterimol/B3: 4.85964
Sterimol/B4: 9.45664	Sterimol/L: 19.9894

Surface and Volume Properties
Accessible surface: 731.015	Positive charged surface: 447.928	Negative charged surface: 283.087	Volume: 393
Hydrophobic surface: 577.433	Hydrophilic surface: 153.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.