MMsINC Database Search


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MMsINC code: MMs01525970

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC(=O)Nc1ccccc1Oc1ccccc1)=O

InChI:

InChI=1/C23H22N2O6S/c1-25(2)32(28,29)19-12-8-9-17(15-19)23(27)30-16-22(26)24-20-13-6-7-14-21(20)31-18-10-4-3-5-11-18/h3-15H,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.648 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -5.45931	SlogP: 3.5247	Reactive groups: 0

Topological Properties
Globularity: 0.0267914	Sterimol/B1: 2.08542	Sterimol/B2: 3.38331	Sterimol/B3: 4.26379
Sterimol/B4: 8.4636	Sterimol/L: 22.6153

Surface and Volume Properties
Accessible surface: 750.917	Positive charged surface: 456.302	Negative charged surface: 294.615	Volume: 408.375
Hydrophobic surface: 616.359	Hydrophilic surface: 134.558

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.