MMsINC Database Search


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MMsINC code: MMs01382349

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C(OCC(=O)NCc2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C23H22N2O6S/c26-21-12-11-19(32(29,30)25-15-18-9-5-2-6-10-18)13-20(21)23(28)31-16-22(27)24-14-17-7-3-1-4-8-17/h1-13,25-26H,14-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4842 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -4.95101	SlogP: 2.8767	Reactive groups: 0

Topological Properties
Globularity: 0.0465902	Sterimol/B1: 3.50358	Sterimol/B2: 4.80637	Sterimol/B3: 4.95792
Sterimol/B4: 8.13351	Sterimol/L: 21.7132

Surface and Volume Properties
Accessible surface: 769.91	Positive charged surface: 432.88	Negative charged surface: 337.03	Volume: 409.625
Hydrophobic surface: 555.212	Hydrophilic surface: 214.698

Pharmacophoric Properties
Hydrogen bond donors: 3	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.