MMsINC Database Search


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MMsINC code: MMs00203592

Type: Neutral
Formula: C₂₃H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C23H24N2O5S/c1-29-22-11-7-6-8-18(22)16-24-23(26)17-25(31(2,27)28)19-12-14-21(15-13-19)30-20-9-4-3-5-10-20/h3-15H,16-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.958 kcal/mol

Physical Properties
Molecular Weight: 440.52 g/mol	logS: -5.072	SlogP: 3.8363	Reactive groups: 0

Topological Properties
Globularity: 0.059497	Sterimol/B1: 1.98199	Sterimol/B2: 3.74756	Sterimol/B3: 4.28491
Sterimol/B4: 11.0399	Sterimol/L: 18.5442

Surface and Volume Properties
Accessible surface: 726.112	Positive charged surface: 437.186	Negative charged surface: 288.926	Volume: 407.125
Hydrophobic surface: 624.264	Hydrophilic surface: 101.848

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.