MMsINC Database Search


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MMsINC code: MMs02945935

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccccc1)c1ccc(OCc2ccccc2)cc1)C

InChI:

InChI=1/C24H26N2O4S/c1-31(28,29)26(18-24(27)25-17-16-20-8-4-2-5-9-20)22-12-14-23(15-13-22)30-19-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.663 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -5.11866	SlogP: 3.65687	Reactive groups: 0

Topological Properties
Globularity: 0.041415	Sterimol/B1: 2.38554	Sterimol/B2: 3.58656	Sterimol/B3: 3.91487
Sterimol/B4: 12.141	Sterimol/L: 20.9681

Surface and Volume Properties
Accessible surface: 756.481	Positive charged surface: 431.725	Negative charged surface: 324.756	Volume: 418.5
Hydrophobic surface: 654.035	Hydrophilic surface: 102.446

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.