MMsINC Database Search


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MMsINC code: MMs01997245

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)COc1ccccc1C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O5S/c24-20(23-29(26,27)17-11-5-2-6-12-17)15-28-19-14-8-7-13-18(19)21(25)22-16-9-3-1-4-10-16/h1-14H,15H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3484 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.62477	SlogP: 2.8228	Reactive groups: 0

Topological Properties
Globularity: 0.0689891	Sterimol/B1: 2.52236	Sterimol/B2: 4.20416	Sterimol/B3: 4.41215
Sterimol/B4: 11.1753	Sterimol/L: 16.2727

Surface and Volume Properties
Accessible surface: 672.212	Positive charged surface: 358.308	Negative charged surface: 313.904	Volume: 363.875
Hydrophobic surface: 538.58	Hydrophilic surface: 133.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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.