MMsINC Database Search


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MMsINC code: MMs02870332

Type: Neutral
Formula: C₂₃H₂₁NO₆S

SMILES:

S(=O)(=O)(NCC(OCC(=O)c1ccc(OCc2ccccc2)cc1)=O)c1ccccc1

InChI:

InChI=1/C23H21NO6S/c25-22(17-30-23(26)15-24-31(27,28)21-9-5-2-6-10-21)19-11-13-20(14-12-19)29-16-18-7-3-1-4-8-18/h1-14,24H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7607 kcal/mol

Physical Properties
Molecular Weight: 439.488 g/mol	logS: -5.54856	SlogP: 3.2364	Reactive groups: 1

Topological Properties
Globularity: 0.0293916	Sterimol/B1: 3.78562	Sterimol/B2: 4.52437	Sterimol/B3: 4.68755
Sterimol/B4: 4.88041	Sterimol/L: 24.3072

Surface and Volume Properties
Accessible surface: 752.181	Positive charged surface: 395.178	Negative charged surface: 357.003	Volume: 397
Hydrophobic surface: 576.318	Hydrophilic surface: 175.863

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.