MMsINC Database Search


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MMsINC code: MMs01510407

Type: Neutral
Formula: C₂₃H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1cc(OC)cc(OC)c1)c1ccccc1

InChI:

InChI=1/C23H24N2O5S/c1-29-20-13-19(14-21(15-20)30-2)24-23(26)17-25(16-18-9-5-3-6-10-18)31(27,28)22-11-7-4-8-12-22/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)=105.906 kcal/mol

Physical Properties
Molecular Weight: 440.52 g/mol	logS: -5.16353	SlogP: 3.7998	Reactive groups: 0

Topological Properties
Globularity: 0.110638	Sterimol/B1: 3.22052	Sterimol/B2: 4.08091	Sterimol/B3: 6.52943
Sterimol/B4: 8.15011	Sterimol/L: 18.1768

Surface and Volume Properties
Accessible surface: 701.385	Positive charged surface: 456.217	Negative charged surface: 245.168	Volume: 408.5
Hydrophobic surface: 602.461	Hydrophilic surface: 98.924

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.