MMsINC Database Search


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MMsINC code: MMs01438412

Type: Neutral
Formula: C₂₃H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N1CCc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C23H28N2O5S/c1-29-21-14-17-9-12-24(16-19(17)15-22(21)30-2)23(26)18-7-6-8-20(13-18)31(27,28)25-10-4-3-5-11-25/h6-8,13-15H,3-5,9-12,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.098 kcal/mol

Physical Properties
Molecular Weight: 444.552 g/mol	logS: -4.14526	SlogP: 3.34327	Reactive groups: 0

Topological Properties
Globularity: 0.17826	Sterimol/B1: 2.44597	Sterimol/B2: 2.7164	Sterimol/B3: 6.95769
Sterimol/B4: 7.57309	Sterimol/L: 17.07

Surface and Volume Properties
Accessible surface: 717.333	Positive charged surface: 514.036	Negative charged surface: 203.296	Volume: 407.875
Hydrophobic surface: 615.027	Hydrophilic surface: 102.306

Pharmacophoric Properties
Hydrogen bond donors: 0	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.