MMsINC Database Search


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MMsINC code: MMs01483054

Type: Neutral
Formula: C₂₅H₂₁NO₆S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C25H21NO6S/c1-17-10-11-22-20(14-24(27)32-23(22)12-17)16-31-25(28)19-8-5-9-21(13-19)33(29,30)26-15-18-6-3-2-4-7-18/h2-14,26H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2898 kcal/mol

Physical Properties
Molecular Weight: 463.51 g/mol	logS: -7.03646	SlogP: 3.89932	Reactive groups: 0

Topological Properties
Globularity: 0.0500861	Sterimol/B1: 2.5784	Sterimol/B2: 4.52658	Sterimol/B3: 4.92537
Sterimol/B4: 8.20481	Sterimol/L: 21.5487

Surface and Volume Properties
Accessible surface: 752.086	Positive charged surface: 381.858	Negative charged surface: 370.228	Volume: 417.75
Hydrophobic surface: 559.578	Hydrophilic surface: 192.508

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.