MMsINC Database Search


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MMsINC code: MMs02773783

Type: Neutral
Formula: C₂₁H₂₄N₂O₈S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)c1ccccc1OCC)C

InChI:

InChI=1/C21H24N2O8S/c1-5-31-18-9-7-6-8-17(18)23(32(4,27)28)13-19(24)22-16-12-14(20(25)29-2)10-11-15(16)21(26)30-3/h6-12H,5,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.757 kcal/mol

Physical Properties
Molecular Weight: 464.495 g/mol	logS: -4.43592	SlogP: 2.0632	Reactive groups: 0

Topological Properties
Globularity: 0.115765	Sterimol/B1: 2.79134	Sterimol/B2: 3.57417	Sterimol/B3: 5.65035
Sterimol/B4: 10.3364	Sterimol/L: 14.2792

Surface and Volume Properties
Accessible surface: 698.632	Positive charged surface: 481.388	Negative charged surface: 217.244	Volume: 412.625
Hydrophobic surface: 561.147	Hydrophilic surface: 137.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.