MMsINC Database Search


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MMsINC code: MMs01261242

Type: Neutral
Formula: C₁₉H₁₈N₂O₇S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C19H18N2O7S/c22-18(20-11-15-3-1-9-26-15)13-28-19(23)14-5-7-17(8-6-14)29(24,25)21-12-16-4-2-10-27-16/h1-10,21H,11-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0129 kcal/mol

Physical Properties
Molecular Weight: 418.426 g/mol	logS: -4.8161	SlogP: 2.3571	Reactive groups: 0

Topological Properties
Globularity: 0.0353985	Sterimol/B1: 3.57134	Sterimol/B2: 4.23971	Sterimol/B3: 4.27876
Sterimol/B4: 5.71537	Sterimol/L: 22.8201

Surface and Volume Properties
Accessible surface: 706.135	Positive charged surface: 355.51	Negative charged surface: 350.625	Volume: 363.875
Hydrophobic surface: 495.964	Hydrophilic surface: 210.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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.