MMsINC Database Search


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MMsINC code: MMs02780123

Type: Neutral
Formula: C₂₄H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1C)c1ccccc1OC)c1ccc(OC)cc1

InChI:

InChI=1/C24H26N2O5S/c1-18-8-4-5-9-19(18)16-25-24(27)17-26(22-10-6-7-11-23(22)31-3)32(28,29)21-14-12-20(30-2)13-15-21/h4-15H,16-17H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.779 kcal/mol

Physical Properties
Molecular Weight: 454.547 g/mol	logS: -5.63745	SlogP: 3.79032	Reactive groups: 0

Topological Properties
Globularity: 0.180094	Sterimol/B1: 3.26387	Sterimol/B2: 4.93771	Sterimol/B3: 6.63715
Sterimol/B4: 9.82006	Sterimol/L: 15.3224

Surface and Volume Properties
Accessible surface: 699.415	Positive charged surface: 450.199	Negative charged surface: 249.215	Volume: 426.875
Hydrophobic surface: 611.676	Hydrophilic surface: 87.739

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.