MMsINC Database Search


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MMsINC code: MMs02623237

Type: Neutral
Formula: C₂₃H₁₉NO₇S

SMILES:

S(=O)(=O)(NCC(OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)=O)c1ccccc1

InChI:

InChI=1/C23H19NO7S/c25-21(16-30-22(26)15-24-32(28,29)20-9-5-2-6-10-20)17-11-13-19(14-12-17)31-23(27)18-7-3-1-4-8-18/h1-14,24H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5396 kcal/mol

Physical Properties
Molecular Weight: 453.471 g/mol	logS: -5.84434	SlogP: 2.6102	Reactive groups: 1

Topological Properties
Globularity: 0.0260959	Sterimol/B1: 3.68275	Sterimol/B2: 4.26297	Sterimol/B3: 4.51407
Sterimol/B4: 4.79489	Sterimol/L: 24.5141

Surface and Volume Properties
Accessible surface: 751.039	Positive charged surface: 382.285	Negative charged surface: 368.754	Volume: 397.75
Hydrophobic surface: 553.415	Hydrophilic surface: 197.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.